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ENAMINE-ZINC02637419

 MMsINC code: MMs01266594
Type: Neutral
Formula: C17H12ClF3N2O4S3
SMILES:   Clc1sc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(ccc3)C(F)(F)F)cc2)cc1
InChI:   InChI=1/C17H12ClF3N2O4S3/c18-15-8-9-16(28-15)30(26,27)22-12-4-6-14(7-5-12)29(24,25)23-13-3-1-2-11(10-13)17(19,20)21/h1-10,22-23H

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Potential Energy
Epot(MMFF94)=65.6832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.938 g/mol  logS: -6.77567  SlogP: 5.3334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125394  Sterimol/B1: 2.56089  Sterimol/B2: 4.15698  Sterimol/B3: 5.91607
  Sterimol/B4: 6.08438  Sterimol/L: 17.0113 
 
 Surface and Volume Properties
  Accessible surface: 649.117  Positive charged surface: 215.817  Negative charged surface: 433.3  Volume: 361.75
  Hydrophobic surface: 381.651  Hydrophilic surface: 267.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.