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ASINEX-ZINC00296685

 MMsINC code: MMs00112371
Type: Neutral
Formula: C12H13NO2S
SMILES:   s1c(ccc1\C=C(\C#N)/C(OC(C)C)=O)C
InChI:   InChI=1/C12H13NO2S/c1-8(2)15-12(14)10(7-13)6-11-5-4-9(3)16-11/h4-6,8H,1-3H3/b10-6-

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Potential Energy
Epot(MMFF94)=55.0352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.307 g/mol  logS: -3.43387  SlogP: 2.9151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105538  Sterimol/B1: 2.2234  Sterimol/B2: 2.88231  Sterimol/B3: 4.15797
  Sterimol/B4: 8.19746  Sterimol/L: 12.4851 
 
 Surface and Volume Properties
  Accessible surface: 471.343  Positive charged surface: 269.276  Negative charged surface: 202.067  Volume: 227.25
  Hydrophobic surface: 340.74  Hydrophilic surface: 130.603
 
 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.