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PUBCHEM-ZINC05760777

 MMsINC code: MMs03374053
Type: Neutral
Formula: C9H12O2S
SMILES:   s1cc(cc1)CC(OC(C)C)=O
InChI:   InChI=1/C9H12O2S/c1-7(2)11-9(10)5-8-3-4-12-6-8/h3-4,6-7H,5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.259 g/mol  logS: -2.13625  SlogP: 2.24217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0779368  Sterimol/B1: 2.92139  Sterimol/B2: 3.33183  Sterimol/B3: 3.4462
  Sterimol/B4: 4.42586  Sterimol/L: 12.556 
 
 Surface and Volume Properties
  Accessible surface: 399.982  Positive charged surface: 226.916  Negative charged surface: 173.066  Volume: 181.125
  Hydrophobic surface: 328.715  Hydrophilic surface: 71.267
 
 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.