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ASINEX-ZINC00296679

 MMsINC code: MMs00112369
Type: Neutral
Formula: C11H11NO2S
SMILES:   s1cccc1\C=C(\C#N)/C(OC(C)C)=O
InChI:   InChI=1/C11H11NO2S/c1-8(2)14-11(13)9(7-12)6-10-4-3-5-15-10/h3-6,8H,1-2H3/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.28 g/mol  logS: -3.12048  SlogP: 2.60668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421912  Sterimol/B1: 2.44607  Sterimol/B2: 3.63549  Sterimol/B3: 4.07249
  Sterimol/B4: 4.41238  Sterimol/L: 14.3384 
 
 Surface and Volume Properties
  Accessible surface: 441.474  Positive charged surface: 231.775  Negative charged surface: 209.699  Volume: 206.5
  Hydrophobic surface: 309.649  Hydrophilic surface: 131.825
 
 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.