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ASINEX-ZINC00042539

 MMsINC code: MMs00063035
Type: Neutral
Formula: C11H11NO2S
SMILES:   s1c(ccc1\C=C(/C#N)\C(OC)=O)CC
InChI:   InChI=1/C11H11NO2S/c1-3-9-4-5-10(15-9)6-8(7-12)11(13)14-2/h4-6H,3H2,1-2H3/b8-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.28 g/mol  logS: -2.98122  SlogP: 2.39045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276202  Sterimol/B1: 2.12494  Sterimol/B2: 3.24665  Sterimol/B3: 3.47775
  Sterimol/B4: 5.47646  Sterimol/L: 14.5991 
 
 Surface and Volume Properties
  Accessible surface: 438.507  Positive charged surface: 276.804  Negative charged surface: 161.702  Volume: 208.375
  Hydrophobic surface: 316.648  Hydrophilic surface: 121.859
 
 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.