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ASINEX-ZINC00043784

 MMsINC code: MMs00063386
Type: Neutral
Formula: C13H15NO2S
SMILES:   s1c(ccc1\C=C(\C#N)/C(OC(C)C)=O)CC
InChI:   InChI=1/C13H15NO2S/c1-4-11-5-6-12(17-11)7-10(8-14)13(15)16-9(2)3/h5-7,9H,4H2,1-3H3/b10-7-

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Potential Energy
Epot(MMFF94)=53.3305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.334 g/mol  logS: -3.63564  SlogP: 3.16905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803622  Sterimol/B1: 2.38025  Sterimol/B2: 2.87276  Sterimol/B3: 3.60581
  Sterimol/B4: 8.1936  Sterimol/L: 12.7172 
 
 Surface and Volume Properties
  Accessible surface: 492.632  Positive charged surface: 303.243  Negative charged surface: 189.389  Volume: 246.375
  Hydrophobic surface: 336.31  Hydrophilic surface: 156.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.