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PUBCHEM-ZINC05134346

 MMsINC code: MMs03209305
Type: Neutral
Formula: C15H14N2O2S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C#N)c1ccc(cc1)CC
InChI:   InChI=1/C15H14N2O2S/c1-2-12-5-9-15(10-6-12)20(18,19)17-14-7-3-13(11-16)4-8-14/h3-10,17H,2H2,1H3

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Potential Energy
Epot(MMFF94)=37.6094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.355 g/mol  logS: -4.38679  SlogP: 2.92145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110747  Sterimol/B1: 3.16046  Sterimol/B2: 4.07645  Sterimol/B3: 4.89587
  Sterimol/B4: 6.49686  Sterimol/L: 14.3407 
 
 Surface and Volume Properties
  Accessible surface: 508.972  Positive charged surface: 276.721  Negative charged surface: 232.251  Volume: 266.375
  Hydrophobic surface: 326.666  Hydrophilic surface: 182.306
 
 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.