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COMGENEX-ZINC00656411

 MMsINC code: MMs01124134
Type: Neutral
Formula: C16H13ClN4O3S2
SMILES:   Clc1cc(NC(=O)Nc2ccc(S(=O)(=O)Nc3sccn3)cc2)ccc1
InChI:   InChI=1/C16H13ClN4O3S2/c17-11-2-1-3-13(10-11)20-15(22)19-12-4-6-14(7-5-12)26(23,24)21-16-18-8-9-25-16/h1-10H,(H,18,21)(H2,19,20,22)

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Potential Energy
Epot(MMFF94)=53.7622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.89 g/mol  logS: -5.11955  SlogP: 4.2413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805373  Sterimol/B1: 3.16756  Sterimol/B2: 4.54115  Sterimol/B3: 5.75266
  Sterimol/B4: 5.92709  Sterimol/L: 16.6185 
 
 Surface and Volume Properties
  Accessible surface: 613.689  Positive charged surface: 297.615  Negative charged surface: 316.074  Volume: 328.75
  Hydrophobic surface: 440.31  Hydrophilic surface: 173.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.