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PUBCHEM-ZINC05932906

 MMsINC code: MMs03450846
Type: Neutral
Formula: C14H9N3O2S
SMILES:   S(=O)(=O)(c1cccc(N)c1C#N)c1ccc(cc1)C#N
InChI:   InChI=1/C14H9N3O2S/c15-8-10-4-6-11(7-5-10)20(18,19)14-3-1-2-13(17)12(14)9-16/h1-7H,17H2

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Potential Energy
Epot(MMFF94)=75.1207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.311 g/mol  logS: -3.77217  SlogP: 1.84497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151062  Sterimol/B1: 2.9942  Sterimol/B2: 3.13636  Sterimol/B3: 5.29018
  Sterimol/B4: 5.8034  Sterimol/L: 13.6642 
 
 Surface and Volume Properties
  Accessible surface: 467.099  Positive charged surface: 218.174  Negative charged surface: 248.924  Volume: 246.375
  Hydrophobic surface: 236.381  Hydrophilic surface: 230.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.