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PUBCHEM-ZINC02737821

 MMsINC code: MMs02913860
Type: Neutral
Formula: C15H11ClN4O3S2
SMILES:   Clc1ncccc1C(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C15H11ClN4O3S2/c16-13-12(2-1-7-17-13)14(21)19-10-3-5-11(6-4-10)25(22,23)20-15-18-8-9-24-15/h1-9H,(H,18,20)(H,19,21)

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Potential Energy
Epot(MMFF94)=72.7632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.863 g/mol  logS: -4.27549  SlogP: 3.2446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377604  Sterimol/B1: 3.17709  Sterimol/B2: 3.43235  Sterimol/B3: 3.8489
  Sterimol/B4: 6.78434  Sterimol/L: 17.0763 
 
 Surface and Volume Properties
  Accessible surface: 580.939  Positive charged surface: 284.578  Negative charged surface: 296.362  Volume: 311.5
  Hydrophobic surface: 414.454  Hydrophilic surface: 166.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.