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PUBCHEM-ZINC06574242

 MMsINC code: MMs03804328
Type: Neutral
Formula: C9H10O2S
SMILES:   s1c(ccc1\C=C/C(O)=O)CC
InChI:   InChI=1/C9H10O2S/c1-2-7-3-4-8(12-7)5-6-9(10)11/h3-6H,2H2,1H3,(H,10,11)/b6-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.243 g/mol  logS: -2.18193  SlogP: 2.40827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933437  Sterimol/B1: 2.46011  Sterimol/B2: 3.60035  Sterimol/B3: 3.71805
  Sterimol/B4: 4.44783  Sterimol/L: 11.6978 
 
 Surface and Volume Properties
  Accessible surface: 378.915  Positive charged surface: 225.396  Negative charged surface: 153.52  Volume: 170.5
  Hydrophobic surface: 271.615  Hydrophilic surface: 107.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.