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PUBCHEM-ZINC05260175

 MMsINC code: MMs03228607
Type: Neutral
Formula: C14H12N2O2S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C#N)c1ccc(cc1)C
InChI:   InChI=1/C14H12N2O2S/c1-11-5-7-14(8-6-11)19(17,18)16-13-4-2-3-12(9-13)10-15/h2-9,16H,1H3

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Potential Energy
Epot(MMFF94)=40.5828 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: 0.212415  Sterimol/B1: 3.42001  Sterimol/B2: 3.8438  Sterimol/B3: 4.48966
  Sterimol/B4: 7.15252  Sterimol/L: 12.1775 
 
 Surface and Volume Properties
  Accessible surface: 483.405  Positive charged surface: 245.571  Negative charged surface: 237.834  Volume: 247.75
  Hydrophobic surface: 324.953  Hydrophilic surface: 158.452
 
 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.