3D structure for 4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE (DB07121)

6102708
  -OEChem-10051720563D

50 51  0     1  0  0  0  0  0999 V2000
   -3.2358   -2.8827   -1.0819 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    1.6229   -0.1650 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    2.0508    1.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268    2.3817   -1.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9518   -0.2330   -1.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2687    1.4116    0.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    0.9973    0.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -0.0103   -0.4136 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0314    0.8500    0.9945 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9459   -0.8055   -1.0413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161   -2.0870    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515   -0.5435    0.4845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1656   -0.4477   -1.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522   -1.9465   -1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -2.5535    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987   -2.6132    1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4654    0.0343    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    1.4358   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    1.2043    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864    1.5232   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    1.0566    1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2715    1.3754   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    1.1421    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447    0.1569    1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839   -0.4786    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024   -1.0002    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2446   -1.6411   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312   -0.1920    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.0199   -2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829   -0.1192   -2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834   -2.2384   -3.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693   -2.2375   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -2.2095    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -2.1631    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   -3.6466    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2681   -2.3920    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2419   -3.6992    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3004   -2.1576    2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913    1.0182    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416    1.1327    2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309    1.7041   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503    0.9040    2.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4425   -2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7202    1.3769    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    0.7660    2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414   -0.6459    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8979   -1.8146    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0288   -2.6160   -0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3858   -0.7166   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8089   -1.2691   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 44  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 39  1  0  0  0  0
 10 27  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  3  0  0  0  0
 26 27  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07121

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(N(CCSC1(C)C)S(=O)(=O)C1=CC=C(OCC#CCN)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N3O5S2/c1-17(2)15(16(21)19-22)20(10-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-9-18/h5-8,15,22H,9-12,18H2,1-2H3,(H,19,21)/t15-/m0/s1

> <INCHI_KEY>
AANXPIMDONQTQF-HNNXBMFYSA-N

> <FORMULA>
C17H23N3O5S2

> <MOLECULAR_WEIGHT>
413.512

> <EXACT_MASS>
413.107912241

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9718433045179683

> <JCHEM_AVERAGE_POLARIZABILITY>
41.51282710065207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-4-{4-[(4-aminobut-2-yn-1-yl)oxy]benzenesulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
-0.20713268118495667

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.726376102810004

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.453162572212744

> <JCHEM_PKA_STRONGEST_BASIC>
9.063108678267906

> <JCHEM_POLAR_SURFACE_AREA>
121.96

> <JCHEM_REFRACTIVITY>
104.7639

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE (DB07121)

Structure for 4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE (DB07121)