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CHEMBLOCK-ZINC02689469

 MMsINC code: MMs00533313
Type: Neutral
Formula: C14H12O5S
SMILES:   S(Oc1ccc(cc1OC)C=O)(=O)(=O)c1ccccc1
InChI:   InChI=1/C14H12O5S/c1-18-14-9-11(10-15)7-8-13(14)19-20(16,17)12-5-3-2-4-6-12/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.311 g/mol  logS: -3.5387  SlogP: 2.2754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0752178  Sterimol/B1: 2.85526  Sterimol/B2: 3.02852  Sterimol/B3: 3.56011
  Sterimol/B4: 7.7841  Sterimol/L: 12.8675 
 
 Surface and Volume Properties
  Accessible surface: 477.424  Positive charged surface: 272.26  Negative charged surface: 205.165  Volume: 251
  Hydrophobic surface: 343.717  Hydrophilic surface: 133.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.