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PUBCHEM-ZINC05931413

 MMsINC code: MMs03449903
Type: Neutral
Formula: C14H12N2OS
SMILES:   S(=O)(c1cccc(N)c1C#N)c1ccccc1C
InChI:   InChI=1/C14H12N2OS/c1-10-5-2-3-7-13(10)18(17)14-8-4-6-12(16)11(14)9-15/h2-8H,16H2,1H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=93.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.329 g/mol  logS: -3.73119  SlogP: 2.6156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144641  Sterimol/B1: 2.34987  Sterimol/B2: 3.75133  Sterimol/B3: 3.82687
  Sterimol/B4: 7.09116  Sterimol/L: 11.6891 
 
 Surface and Volume Properties
  Accessible surface: 443.662  Positive charged surface: 248.811  Negative charged surface: 194.852  Volume: 238.5
  Hydrophobic surface: 306.914  Hydrophilic surface: 136.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.