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OAKWOOD-ZINC04716469

MMsINC code: MMs02553365

Type: Neutral
Formula: C14H9F5O5S
SMILES:   S(Oc1c(F)c(F)c(F)c(F)c1F)(=O)(=O)c1ccc(OC)cc1OC
InChI:   InChI=1/C14H9F5O5S/c1-22-6-3-4-8(7(5-6)23-2)25(20,21)24-14-12(18)10(16)9(15)11(17)13(14)19/h3-5H,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.7401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.277 g/mol  logS: -5.05787  SlogP: 3.167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180631  Sterimol/B1: 2.46939  Sterimol/B2: 3.65658  Sterimol/B3: 5.22272
  Sterimol/B4: 7.97416  Sterimol/L: 13.779 
 
 Surface and Volume Properties
  Accessible surface: 517.01  Positive charged surface: 271.463  Negative charged surface: 245.547  Volume: 270.25
  Hydrophobic surface: 439.733  Hydrophilic surface: 77.277
 
 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.