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PUBCHEM-ZINC02170903

 MMsINC code: MMs02880034
Type: Neutral
Formula: C11H16O4S
SMILES:   S(OCCOCC)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C11H16O4S/c1-3-14-8-9-15-16(12,13)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.311 g/mol  logS: -2.7239  SlogP: 1.73682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135466  Sterimol/B1: 2.01049  Sterimol/B2: 3.88286  Sterimol/B3: 3.96348
  Sterimol/B4: 7.67574  Sterimol/L: 13.172 
 
 Surface and Volume Properties
  Accessible surface: 477.358  Positive charged surface: 297.183  Negative charged surface: 180.176  Volume: 224.5
  Hydrophobic surface: 377.199  Hydrophilic surface: 100.159
 
 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.