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NCID-ZINC01729984

 MMsINC code: MMs02353059
Type: Neutral
Formula: C12H12O5S
SMILES:   S(O\C=C\1/CCOC/1=O)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C12H12O5S/c1-9-2-4-11(5-3-9)18(14,15)17-8-10-6-7-16-12(10)13/h2-5,8H,6-7H2,1H3/b10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.289 g/mol  logS: -2.85336  SlogP: 1.53112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121294  Sterimol/B1: 2.67681  Sterimol/B2: 2.69897  Sterimol/B3: 4.91763
  Sterimol/B4: 6.39732  Sterimol/L: 14.3328 
 
 Surface and Volume Properties
  Accessible surface: 477.868  Positive charged surface: 247.935  Negative charged surface: 229.933  Volume: 229.5
  Hydrophobic surface: 335.297  Hydrophilic surface: 142.571
 
 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.