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PUBCHEM-ZINC00990491

 MMsINC code: MMs02751133
Type: Neutral
Formula: C14H12N2O2S
SMILES:   S(=O)(=O)(Nc1ccccc1)c1cc(C#N)c(cc1)C
InChI:   InChI=1/C14H12N2O2S/c1-11-7-8-14(9-12(11)10-15)19(17,18)16-13-5-3-2-4-6-13/h2-9,16H,1H3

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Potential Energy
Epot(MMFF94)=38.2263 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: 0.162822  Sterimol/B1: 2.79089  Sterimol/B2: 3.43837  Sterimol/B3: 4.30707
  Sterimol/B4: 6.92252  Sterimol/L: 12.9066 
 
 Surface and Volume Properties
  Accessible surface: 470.683  Positive charged surface: 242.979  Negative charged surface: 227.703  Volume: 249.875
  Hydrophobic surface: 319.574  Hydrophilic surface: 151.109
 
 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.