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PUBCHEM-ZINC02165055

 MMsINC code: MMs02878605
Type: Neutral
Formula: C9H6F6O3S
SMILES:   S(OC(C(F)(F)F)C(F)(F)F)(=O)(=O)c1ccccc1
InChI:   InChI=1/C9H6F6O3S/c10-8(11,12)7(9(13,14)15)18-19(16,17)6-4-2-1-3-5-6/h1-5,7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.198 g/mol  logS: -3.94611  SlogP: 3.7249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177543  Sterimol/B1: 3.02817  Sterimol/B2: 3.59947  Sterimol/B3: 3.80293
  Sterimol/B4: 5.54879  Sterimol/L: 11.4987 
 
 Surface and Volume Properties
  Accessible surface: 402.483  Positive charged surface: 107.554  Negative charged surface: 294.929  Volume: 198
  Hydrophobic surface: 168.092  Hydrophilic surface: 234.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.