3D structure for 5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,3,4-THIADIAZOLE-2-SULFONAMIDE (DB06891)

11069133
  -OEChem-10051720523D

29 30  0     0  0  0  0  0  0999 V2000
   -4.3475    2.9296    1.0180 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -1.0672    0.7836 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593    0.5810   -0.4284 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    0.5881   -1.1357 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2061   -1.3707   -1.5951 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042   -2.5204    0.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044   -0.4613    2.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6104   -0.4138    0.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7626    1.0556   -1.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991   -0.5126   -0.4890 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236   -1.1358    0.7058 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839   -0.8849    0.7530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0396    1.1171   -0.7434 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7068    1.9353    0.6157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805   -0.4181    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    0.8444    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417   -1.1629   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128   -0.4333   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719    0.6174   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    1.3623    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3873   -0.6452   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490   -0.0047   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709    0.1553   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943    1.4314    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -2.1452   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3342    2.0305   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6497    0.5616   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6747    1.7460    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718    2.6818    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  2  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5 21  1  0  0  0  0
 10 18  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 22  2  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 20  2  0  0  0  0
 16 24  1  0  0  0  0
 17 21  1  0  0  0  0
 17 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06891

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C(F)C=C(C=C1Cl)S(=O)(=O)NC1=NN=C(S1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7ClFN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17)

> <INCHI_KEY>
HOLJYLOVIHBQHO-UHFFFAOYSA-N

> <FORMULA>
C8H7ClFN5O4S3

> <MOLECULAR_WEIGHT>
387.819

> <EXACT_MASS>
386.933271719

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2750393866411907

> <JCHEM_AVERAGE_POLARIZABILITY>
31.33500082076567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-amino-3-chloro-5-fluorobenzenesulfonamido)-1,3,4-thiadiazole-2-sulfonamide

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.12830862133333343

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.103613605879269

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.424004157592676

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2281339601715443

> <JCHEM_POLAR_SURFACE_AREA>
158.13

> <JCHEM_REFRACTIVITY>
79.04750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-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-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,3,4-THIADIAZOLE-2-SULFONAMIDE (DB06891)

Structure for 5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,3,4-THIADIAZOLE-2-SULFONAMIDE (DB06891)