3D structure for 5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide (DB07050)

18794
  -OEChem-10051721063D

27 28  0     0  0  0  0  0  0999 V2000
   -1.6029    1.0115    0.2099 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724   -0.5448    0.0756 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358   -1.1351   -0.5849 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    2.2406   -0.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570    1.0823    1.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5634    0.2475    1.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9179   -2.0018    0.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366   -0.0708   -0.5943 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741    1.2191    0.1801 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436    1.1380    0.3630 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4379   -0.0687   -1.4673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180    0.1543    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    0.1046   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4997   -0.7464    1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9468    0.3698   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -0.0367    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7099   -1.4318    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -0.3155   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5385   -1.2162   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321   -1.0305   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -0.9356    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665    1.0615   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062   -2.1346    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8017   -0.1492   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4805   -1.7504   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4466    0.1082   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527   -0.5688   -2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  2  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  2  0  0  0  0
 15 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07050

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)C1=NN=C(NS(=O)(=O)C2=CC=CC=C2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N4O4S3/c9-18(13,14)8-11-10-7(17-8)12-19(15,16)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H2,9,13,14)

> <INCHI_KEY>
PWDGTQXZLNDOKS-UHFFFAOYSA-N

> <FORMULA>
C8H8N4O4S3

> <MOLECULAR_WEIGHT>
320.369

> <EXACT_MASS>
319.970766834

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2839225074358955

> <JCHEM_AVERAGE_POLARIZABILITY>
27.63818159368242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-benzenesulfonamido-1,3,4-thiadiazole-2-sulfonamide

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.21048796266666667

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.099196883487186

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.400245198349013

> <JCHEM_PKA_STRONGEST_BASIC>
-2.77649013168563

> <JCHEM_POLAR_SURFACE_AREA>
132.11

> <JCHEM_REFRACTIVITY>
69.32589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-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-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide (DB07050)

Structure for 5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide (DB07050)