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PUBCHEM-ZINC05276226

 MMsINC code: MMs03230350
Type: Neutral
Formula: C11H14O5S2
SMILES:   S(OC1CS(=O)(=O)CC1C)(=O)(=O)c1ccccc1
InChI:   InChI=1/C11H14O5S2/c1-9-7-17(12,13)8-11(9)16-18(14,15)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.36 g/mol  logS: -2.44368  SlogP: 0.825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145558  Sterimol/B1: 3.05716  Sterimol/B2: 3.46776  Sterimol/B3: 4.29025
  Sterimol/B4: 6.34935  Sterimol/L: 12.067 
 
 Surface and Volume Properties
  Accessible surface: 446.504  Positive charged surface: 214.025  Negative charged surface: 232.478  Volume: 234.375
  Hydrophobic surface: 288.837  Hydrophilic surface: 157.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.