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OAKWOOD-ZINC02511086

 MMsINC code: MMs02544047
Type: Neutral
Formula: C8H7F3S
SMILES:   S(C)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C8H7F3S/c1-12-7-4-2-3-6(5-7)8(9,10)11/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.204 g/mol  logS: -3.46283  SlogP: 3.7388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340777  Sterimol/B1: 2.63624  Sterimol/B2: 2.63989  Sterimol/B3: 3.30426
  Sterimol/B4: 4.77659  Sterimol/L: 11.384 
 
 Surface and Volume Properties
  Accessible surface: 349.384  Positive charged surface: 122.865  Negative charged surface: 226.519  Volume: 157.5
  Hydrophobic surface: 203.414  Hydrophilic surface: 145.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.