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ENAMINE-ZINC03217702

 MMsINC code: MMs01311284
Type: Neutral
Formula: C12H10O4S
SMILES:   s1c(ccc1C)C(OCC(=O)c1occc1)=O
InChI:   InChI=1/C12H10O4S/c1-8-4-5-11(17-8)12(14)16-7-9(13)10-3-2-6-15-10/h2-6H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.274 g/mol  logS: -3.73749  SlogP: 2.68922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00629794  Sterimol/B1: 2.37754  Sterimol/B2: 2.45732  Sterimol/B3: 2.51217
  Sterimol/B4: 5.47872  Sterimol/L: 16.4709 
 
 Surface and Volume Properties
  Accessible surface: 471.618  Positive charged surface: 226.552  Negative charged surface: 245.066  Volume: 220.875
  Hydrophobic surface: 386.769  Hydrophilic surface: 84.849
 
 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.