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MAYBRIDGE-ZINC00151685

 MMsINC code: MMs02141882
Type: Neutral
Formula: C14H12N2O2S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C#N)c1ccc(cc1)C
InChI:   InChI=1/C14H12N2O2S/c1-11-2-8-14(9-3-11)19(17,18)16-13-6-4-12(10-15)5-7-13/h2-9,16H,1H3

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Potential Energy
Epot(MMFF94)=37.6061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.328 g/mol  logS: -3.87157  SlogP: 2.6675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134925  Sterimol/B1: 3.52669  Sterimol/B2: 3.60421  Sterimol/B3: 3.74924
  Sterimol/B4: 7.23974  Sterimol/L: 13.3388 
 
 Surface and Volume Properties
  Accessible surface: 478.489  Positive charged surface: 250.669  Negative charged surface: 227.82  Volume: 245.25
  Hydrophobic surface: 317.166  Hydrophilic surface: 161.323
 
 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.