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PUBCHEM-ZINC06864401

 MMsINC code: MMs03882576
Type: Neutral
Formula: C8H5F3OS
SMILES:   S(C(=O)C(F)(F)F)c1ccccc1
InChI:   InChI=1/C8H5F3OS/c9-8(10,11)7(12)13-6-4-2-1-3-5-6/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.187 g/mol  logS: -3.87658  SlogP: 3.2875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643062  Sterimol/B1: 2.70067  Sterimol/B2: 3.60469  Sterimol/B3: 3.75547
  Sterimol/B4: 3.77962  Sterimol/L: 11.1212 
 
 Surface and Volume Properties
  Accessible surface: 357.592  Positive charged surface: 115.765  Negative charged surface: 241.828  Volume: 157.125
  Hydrophobic surface: 187.83  Hydrophilic surface: 169.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.