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OAKWOOD-ZINC04244671

 MMsINC code: MMs02549359
Type: Neutral
Formula: C7H5F3S
SMILES:   SCc1cc(F)c(F)cc1F
InChI:   InChI=1/C7H5F3S/c8-5-2-7(10)6(9)1-4(5)3-11/h1-2,11H,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.177 g/mol  logS: -3.23184  SlogP: 2.8001  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0636513  Sterimol/B1: 2.30131  Sterimol/B2: 2.61485  Sterimol/B3: 3.55344
  Sterimol/B4: 5.04409  Sterimol/L: 10.5008 
 
 Surface and Volume Properties
  Accessible surface: 321.287  Positive charged surface: 137.567  Negative charged surface: 183.72  Volume: 137.75
  Hydrophobic surface: 262.437  Hydrophilic surface: 58.85
 
 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.