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PUBCHEM-ZINC00481489

 MMsINC code: MMs02690248
Type: Neutral
Formula: C11H14O5S2
SMILES:   s1c(C(OCC)=O)c(O)c(C(OCC)=O)c1SC
InChI:   InChI=1/C11H14O5S2/c1-4-15-9(13)6-7(12)8(10(14)16-5-2)18-11(6)17-3/h12H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.36 g/mol  logS: -3.58014  SlogP: 2.529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444328  Sterimol/B1: 2.16263  Sterimol/B2: 2.72587  Sterimol/B3: 4.82843
  Sterimol/B4: 7.79115  Sterimol/L: 16.2653 
 
 Surface and Volume Properties
  Accessible surface: 529.547  Positive charged surface: 316.519  Negative charged surface: 213.028  Volume: 251.625
  Hydrophobic surface: 338.877  Hydrophilic surface: 190.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.