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OAKWOOD-ZINC04244658

 MMsINC code: MMs02549346
Type: Neutral
Formula: C8H7F3S
SMILES:   SCc1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C8H7F3S/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4,12H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.204 g/mol  logS: -3.40345  SlogP: 3.7131  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.062347  Sterimol/B1: 2.42022  Sterimol/B2: 2.46023  Sterimol/B3: 3.64516
  Sterimol/B4: 4.81536  Sterimol/L: 11.2082 
 
 Surface and Volume Properties
  Accessible surface: 353.896  Positive charged surface: 139.406  Negative charged surface: 214.491  Volume: 155.25
  Hydrophobic surface: 189.726  Hydrophilic surface: 164.17
 
 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.