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ASINEX-ZINC00042521

 MMsINC code: MMs00063032
Type: Neutral
Formula: C10H9NO2S
SMILES:   s1c(ccc1\C=C(\C#N)/C(OC)=O)C
InChI:   InChI=1/C10H9NO2S/c1-7-3-4-9(14-7)5-8(6-11)10(12)13-2/h3-5H,1-2H3/b8-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.253 g/mol  logS: -2.77945  SlogP: 2.1365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657736  Sterimol/B1: 2.68442  Sterimol/B2: 2.82326  Sterimol/B3: 3.35298
  Sterimol/B4: 5.93547  Sterimol/L: 11.954 
 
 Surface and Volume Properties
  Accessible surface: 413.207  Positive charged surface: 246.63  Negative charged surface: 166.577  Volume: 191.5
  Hydrophobic surface: 313.769  Hydrophilic surface: 99.438
 
 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.