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PUBCHEM-ZINC01131191

 MMsINC code: MMs02776266
Type: Neutral
Formula: C15H12ClN3O2S2
SMILES:   Clc1ccc(S(=O)(=O)Nc2sc(nn2)Cc2ccccc2)cc1
InChI:   InChI=1/C15H12ClN3O2S2/c16-12-6-8-13(9-7-12)23(20,21)19-15-18-17-14(22-15)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.865 g/mol  logS: -5.35397  SlogP: 3.58307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074193  Sterimol/B1: 3.28227  Sterimol/B2: 4.70362  Sterimol/B3: 4.83739
  Sterimol/B4: 5.1246  Sterimol/L: 16.4542 
 
 Surface and Volume Properties
  Accessible surface: 578.059  Positive charged surface: 244.299  Negative charged surface: 333.759  Volume: 302
  Hydrophobic surface: 463.345  Hydrophilic surface: 114.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.