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MAYBRIDGE-ZINC00125610

 MMsINC code: MMs02136226
Type: Neutral
Formula: C11H14O3S2
SMILES:   s1c(C(OCC)=O)c(C)c(C(=O)C)c1SC
InChI:   InChI=1/C11H14O3S2/c1-5-14-10(13)9-6(2)8(7(3)12)11(15-4)16-9/h5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.362 g/mol  logS: -3.70589  SlogP: 3.15772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480356  Sterimol/B1: 2.94252  Sterimol/B2: 3.50862  Sterimol/B3: 5.16462
  Sterimol/B4: 5.45448  Sterimol/L: 14.0179 
 
 Surface and Volume Properties
  Accessible surface: 475.437  Positive charged surface: 267.041  Negative charged surface: 208.396  Volume: 235.25
  Hydrophobic surface: 355.578  Hydrophilic surface: 119.859
 
 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.