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ENAMINE-ZINC05525940

 MMsINC code: MMs01620477
Type: Neutral
Formula: C17H14N2O2S2
SMILES:   s1cccc1S(=O)(=O)\N=C(\Nc1ccccc1)/c1ccccc1
InChI:   InChI=1/C17H14N2O2S2/c20-23(21,16-12-7-13-22-16)19-17(14-8-3-1-4-9-14)18-15-10-5-2-6-11-15/h1-13H,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.443 g/mol  logS: -5.4616  SlogP: 3.9957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850084  Sterimol/B1: 2.48453  Sterimol/B2: 3.728  Sterimol/B3: 3.96778
  Sterimol/B4: 8.55803  Sterimol/L: 15.5318 
 
 Surface and Volume Properties
  Accessible surface: 560.09  Positive charged surface: 254.253  Negative charged surface: 305.837  Volume: 301.375
  Hydrophobic surface: 490.84  Hydrophilic surface: 69.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.