3D structure for 4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE (DB08495)

447362
  -OEChem-10051721213D

49 52  0     1  0  0  0  0  0999 V2000
   -8.6679    1.6177    1.2602 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592   -2.1285   -0.2073 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532   -1.0572    1.2435 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378   -2.9427    0.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -2.7131   -1.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    1.6716   -1.8591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -0.9633    0.0078 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.4757    1.1458    0.3931 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1950   -0.6674   -1.3788 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1537   -1.2413    0.8861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368   -0.3572    1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512    0.2325    1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    0.0578   -1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386    1.0112   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731    2.0725    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190   -1.2536   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791    1.3656    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -0.7204   -1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0387   -0.1057   -0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1845   -0.2185    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715    1.3526   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911    0.7282    1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0540    0.5609   -1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3056    0.3114    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    0.6956   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074    0.0712    1.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3057    0.0549    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1672    1.0882   -0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2898    0.9632    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5730   -0.6318   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761   -1.1039    2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989    0.4217    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    0.7665    2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958   -0.5719    1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285    0.6659   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851   -0.4425   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887    2.4895    1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    2.9207   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000   -0.7523   -2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066    1.8532   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    0.7370    2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9719    0.6664   -2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3980    0.2118    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    0.7149   -2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619   -0.4171    2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9319    1.5953   -1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0785   -1.1530   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8194   -0.2282   -2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0274   -1.6636    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  6 14  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 30  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 30  2  0  0  0  0
 10 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 40  1  0  0  0  0
 22 26  2  0  0  0  0
 22 41  1  0  0  0  0
 23 28  2  0  0  0  0
 23 42  1  0  0  0  0
 24 29  2  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08495

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)C1=CC=C(CN2CCN(CC2=O)S(=O)(=O)C2=CC3=C(S2)C=C(Cl)C=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19ClN4O3S2/c21-16-6-5-15-9-19(29-17(15)10-16)30(27,28)25-8-7-24(18(26)12-25)11-13-1-3-14(4-2-13)20(22)23/h1-6,9-10H,7-8,11-12H2,(H3,22,23)

> <INCHI_KEY>
VXONTEUOQXFJJS-UHFFFAOYSA-N

> <FORMULA>
C20H19ClN4O3S2

> <MOLECULAR_WEIGHT>
462.973

> <EXACT_MASS>
462.058709581

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999671875008648

> <JCHEM_AVERAGE_POLARIZABILITY>
46.65527328233441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl}methyl)benzene-1-carboximidamide

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.2645036356666663

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.007124601030853

> <JCHEM_PKA_STRONGEST_BASIC>
11.483946245642509

> <JCHEM_POLAR_SURFACE_AREA>
107.56

> <JCHEM_REFRACTIVITY>
127.3304

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 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 4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE (DB08495)

Structure for 4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE (DB08495)