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PUBCHEM-ZINC05415921

 MMsINC code: MMs03261936
Type: Neutral
Formula: C15H14N2O2S
SMILES:   S(=O)(=O)(NC(C#N)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C15H14N2O2S/c1-12-7-9-14(10-8-12)20(18,19)17-15(11-16)13-5-3-2-4-6-13/h2-10,15,17H,1H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=31.1944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.355 g/mol  logS: -3.84205  SlogP: 2.6337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835215  Sterimol/B1: 2.82255  Sterimol/B2: 3.08846  Sterimol/B3: 5.36571
  Sterimol/B4: 5.43833  Sterimol/L: 15.7692 
 
 Surface and Volume Properties
  Accessible surface: 505.741  Positive charged surface: 242.428  Negative charged surface: 263.314  Volume: 266.625
  Hydrophobic surface: 379.971  Hydrophilic surface: 125.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.