3D structure for 5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide (DB07632)

165323
  -OEChem-10051721063D

22 23  0     0  0  0  0  0  0999 V2000
   -1.7566   -2.5308    0.0842 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    0.1236   -0.3286 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799    0.1730   -0.9594 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004    0.7359   -1.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    0.7174    0.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402    0.1666    1.5453 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    0.1458    1.4609 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   -1.5112   -0.5164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386    0.2067    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163    0.1824    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    0.1468    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814   -0.9656   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    1.4474   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8516   -0.8972   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362    1.5158   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4790    0.3435   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039    2.3725    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4456   -1.8009   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2249    2.4817   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5459    0.3969   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920   -2.0630    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -2.0440   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07632

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)C1=NN=C(S1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H6ClN3O2S2/c9-6-4-2-1-3-5(6)7-11-12-8(15-7)16(10,13)14/h1-4H,(H2,10,13,14)

> <INCHI_KEY>
PZVGOWIIHCUHAO-UHFFFAOYSA-N

> <FORMULA>
C8H6ClN3O2S2

> <MOLECULAR_WEIGHT>
275.735

> <EXACT_MASS>
274.958995538

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4586817559408926

> <JCHEM_AVERAGE_POLARIZABILITY>
24.53021249664843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.6673875993333334

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.071941198865318

> <JCHEM_PKA_STRONGEST_BASIC>
-2.057010727712992

> <JCHEM_POLAR_SURFACE_AREA>
85.94

> <JCHEM_REFRACTIVITY>
72.9268

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-01 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 5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide (DB07632)

Structure for 5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide (DB07632)