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ASINEX-ZINC00303946

 MMsINC code: MMs00114564
Type: Neutral
Formula: C16H16N2O2S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C#N)c1c(cc(cc1C)C)C
InChI:   InChI=1/C16H16N2O2S/c1-11-8-12(2)16(13(3)9-11)21(19,20)18-15-6-4-14(10-17)5-7-15/h4-9,18H,1-3H3

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Potential Energy
Epot(MMFF94)=89.0567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.382 g/mol  logS: -4.19251  SlogP: 3.28434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163535  Sterimol/B1: 2.54244  Sterimol/B2: 3.01012  Sterimol/B3: 5.29115
  Sterimol/B4: 7.08862  Sterimol/L: 13.7126 
 
 Surface and Volume Properties
  Accessible surface: 502.512  Positive charged surface: 268.693  Negative charged surface: 233.819  Volume: 278.25
  Hydrophobic surface: 356.827  Hydrophilic surface: 145.685
 
 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.