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APOLLO-ZINC02388198

 MMsINC code: MMs00052165
Type: Neutral
Formula: C15H14O5S
SMILES:   S(Oc1ccc(cc1OC)C=O)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C15H14O5S/c1-11-3-6-13(7-4-11)21(17,18)20-14-8-5-12(10-16)9-15(14)19-2/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.338 g/mol  logS: -4.01262  SlogP: 2.58382  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118403  Sterimol/B1: 2.77957  Sterimol/B2: 3.03513  Sterimol/B3: 4.28377
  Sterimol/B4: 7.13837  Sterimol/L: 13.6809 
 
 Surface and Volume Properties
  Accessible surface: 480.513  Positive charged surface: 277.843  Negative charged surface: 202.67  Volume: 269
  Hydrophobic surface: 344.397  Hydrophilic surface: 136.116
 
 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.