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ENAMINE-ZINC03328527

 MMsINC code: MMs01375109
Type: Neutral
Formula: C15H14N2O2S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C#N)c1ccc(cc1C)C
InChI:   InChI=1/C15H14N2O2S/c1-11-6-7-15(12(2)8-11)20(18,19)17-14-5-3-4-13(9-14)10-16/h3-9,17H,1-2H3

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Potential Energy
Epot(MMFF94)=48.7773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.355 g/mol  logS: -4.03204  SlogP: 2.97592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325588  Sterimol/B1: 2.33451  Sterimol/B2: 4.59681  Sterimol/B3: 4.98045
  Sterimol/B4: 7.18222  Sterimol/L: 11.8839 
 
 Surface and Volume Properties
  Accessible surface: 490.873  Positive charged surface: 256.979  Negative charged surface: 233.894  Volume: 266
  Hydrophobic surface: 341.577  Hydrophilic surface: 149.296
 
 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.