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PUBCHEM-ZINC05760911

 MMsINC code: MMs03374134
Type: Neutral
Formula: C10H14O4S
SMILES:   S(OC(C)C)(=O)(=O)c1ccc(OC)cc1
InChI:   InChI=1/C10H14O4S/c1-8(2)14-15(11,12)10-6-4-9(13-3)5-7-10/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.284 g/mol  logS: -2.48493  SlogP: 1.8089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122752  Sterimol/B1: 2.95633  Sterimol/B2: 3.17347  Sterimol/B3: 4.19758
  Sterimol/B4: 5.48094  Sterimol/L: 13.2404 
 
 Surface and Volume Properties
  Accessible surface: 425.278  Positive charged surface: 257.563  Negative charged surface: 167.716  Volume: 206.875
  Hydrophobic surface: 305.692  Hydrophilic surface: 119.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.