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PUBCHEM-ZINC05716412

 MMsINC code: MMs03356964
Type: Neutral
Formula: C11H11NO2S
SMILES:   s1ccc(C)c1\C=C(/C#N)\C(OCC)=O
InChI:   InChI=1/C11H11NO2S/c1-3-14-11(13)9(7-12)6-10-8(2)4-5-15-10/h4-6H,3H2,1-2H3/b9-6-

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Potential Energy
Epot(MMFF94)=52.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.28 g/mol  logS: -2.95374  SlogP: 2.5266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105133  Sterimol/B1: 2.26398  Sterimol/B2: 3.67696  Sterimol/B3: 4.58303
  Sterimol/B4: 7.63737  Sterimol/L: 11.9773 
 
 Surface and Volume Properties
  Accessible surface: 439.416  Positive charged surface: 234.191  Negative charged surface: 205.225  Volume: 209.5
  Hydrophobic surface: 302.831  Hydrophilic surface: 136.585
 
 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.