3D structure for N-(6-{[3-(4-Bromophenyl)-1,2-Benzisothiazol-6-Yl]Oxy}Hexyl)-N-Methylprop-2-En-1-Amine (DB02544)

445992
  -OEChem-10051719573D

55 57  0     1  0  0  0  0  0999 V2000
   -7.2584    1.2952    2.1745 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -1.0406   -3.0078 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -2.7833    0.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866    2.6334    0.2728 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4605   -0.4708   -2.3791 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209    0.0017    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1605    0.9976   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983   -1.4309    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    2.4475    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315   -2.4298    1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169   -2.4214    1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843    2.7340   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361    3.8263    1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -2.2400    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -1.1262   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -1.4471   -1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508   -2.0044   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    2.3808   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294   -1.9293    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -0.5794   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253   -1.3743    0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490   -0.1371   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093    0.8837    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7945   -0.7309   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316    3.2220   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149    1.3106    1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9001   -0.3041    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7603    0.7166    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1812    0.2645    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0899    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2487    0.9261   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7268    0.7119   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759   -1.6842   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1880   -1.5057    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3675    2.6903    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    3.1236   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608   -3.4298    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021   -2.2096    2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -1.4488    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365   -3.1782    2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197    3.7254   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861    2.0205   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118    4.7387    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672    3.9558    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    3.7305    2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347   -2.2454   -2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    1.3778   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -2.1350    2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959   -1.1535    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    1.3659    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227   -1.5309   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    2.9037   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    4.2337   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895    2.1084    2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8633   -0.7780    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 18  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 46  1  0  0  0  0
 18 25  2  0  0  0  0
 18 47  1  0  0  0  0
 19 21  2  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  2  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 28  2  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02544

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UCIDPJLYUKNYFZ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CN(CCCCCCOC1=CC=C2C(SN=C2C2=CC=C(Br)C=C2)=C1)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3

> <INCHI_KEY>
UCIDPJLYUKNYFZ-UHFFFAOYSA-N

> <FORMULA>
C23H27BrN2OS

> <MOLECULAR_WEIGHT>
459.442

> <EXACT_MASS>
458.102746833

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9961959248921373

> <JCHEM_AVERAGE_POLARIZABILITY>
49.09001040956993

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy}hexyl)(methyl)(prop-2-en-1-yl)amine

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
6.898953254333334

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.417815842706075

> <JCHEM_POLAR_SURFACE_AREA>
25.36

> <JCHEM_REFRACTIVITY>
122.97730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N-(6-{[3-(4-Bromophenyl)-1,2-Benzisothiazol-6-Yl]Oxy}Hexyl)-N-Methylprop-2-En-1-Amine (DB02544)

Structure for N-(6-{[3-(4-Bromophenyl)-1,2-Benzisothiazol-6-Yl]Oxy}Hexyl)-N-Methylprop-2-En-1-Amine (DB02544)