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ASINEX-ZINC04384456

 MMsINC code: MMs00329187
Type: Neutral
Formula: C9H12O2S
SMILES:   S(C(C)(C)C)c1oc(cc1)C=O
InChI:   InChI=1/C9H12O2S/c1-9(2,3)12-8-5-4-7(6-10)11-8/h4-6H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.259 g/mol  logS: -3.45685  SlogP: 2.9827  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134629  Sterimol/B1: 2.37494  Sterimol/B2: 3.65255  Sterimol/B3: 4.8743
  Sterimol/B4: 5.08205  Sterimol/L: 11.1146 
 
 Surface and Volume Properties
  Accessible surface: 377.118  Positive charged surface: 219.585  Negative charged surface: 157.534  Volume: 181.25
  Hydrophobic surface: 226.737  Hydrophilic surface: 150.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.