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PUBCHEM-ZINC05933865

 MMsINC code: MMs03451734
Type: Neutral
Formula: C14H9N3O2S
SMILES:   S(=O)(=O)(c1cccc(N)c1C#N)c1ccccc1C#N
InChI:   InChI=1/C14H9N3O2S/c15-8-10-4-1-2-6-13(10)20(18,19)14-7-3-5-12(17)11(14)9-16/h1-7H,17H2

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Potential Energy
Epot(MMFF94)=58.6242 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: 0.188373  Sterimol/B1: 2.55379  Sterimol/B2: 4.52208  Sterimol/B3: 5.38268
  Sterimol/B4: 5.6291  Sterimol/L: 11.9841 
 
 Surface and Volume Properties
  Accessible surface: 449.944  Positive charged surface: 215.797  Negative charged surface: 234.147  Volume: 249.125
  Hydrophobic surface: 249.758  Hydrophilic surface: 200.186
 
 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.