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CHEMDIV-ZINC00303956

 MMsINC code: MMs00849309
Type: Neutral
Formula: C14H12N2O2S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C#N)Cc1ccccc1
InChI:   InChI=1/C14H12N2O2S/c15-10-12-6-8-14(9-7-12)16-19(17,18)11-13-4-2-1-3-5-13/h1-9,16H,11H2

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Potential Energy
Epot(MMFF94)=48.1221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.328 g/mol  logS: -3.34169  SlogP: 2.76658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104611  Sterimol/B1: 3.325  Sterimol/B2: 3.76624  Sterimol/B3: 3.92334
  Sterimol/B4: 5.15139  Sterimol/L: 15.5029 
 
 Surface and Volume Properties
  Accessible surface: 486.478  Positive charged surface: 250.689  Negative charged surface: 235.789  Volume: 248
  Hydrophobic surface: 330.62  Hydrophilic surface: 155.858
 
 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.