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PUBCHEM-ZINC05930941

 MMsINC code: MMs03449519
Type: Neutral
Formula: C14H12N2O2S
SMILES:   S(=O)(=O)(c1cccc(N)c1C#N)c1ccc(cc1)C
InChI:   InChI=1/C14H12N2O2S/c1-10-5-7-11(8-6-10)19(17,18)14-4-2-3-13(16)12(14)9-15/h2-8H,16H2,1H3

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Potential Energy
Epot(MMFF94)=71.2355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.328 g/mol  logS: -3.89516  SlogP: 2.2817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140804  Sterimol/B1: 2.47297  Sterimol/B2: 3.70766  Sterimol/B3: 5.10331
  Sterimol/B4: 5.67146  Sterimol/L: 13.1965 
 
 Surface and Volume Properties
  Accessible surface: 461.961  Positive charged surface: 233.359  Negative charged surface: 228.601  Volume: 245.75
  Hydrophobic surface: 310.967  Hydrophilic surface: 150.994
 
 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.