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NCID-ZINC01849785

 MMsINC code: MMs02371499
Type: Neutral
Formula: C8H7F3OS
SMILES:   S(OC)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C8H7F3OS/c1-12-13-7-4-2-3-6(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)=46.1806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.203 g/mol  logS: -3.71739  SlogP: 3.6704  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0452143  Sterimol/B1: 2.48402  Sterimol/B2: 3.3624  Sterimol/B3: 3.43353
  Sterimol/B4: 4.99049  Sterimol/L: 11.7162 
 
 Surface and Volume Properties
  Accessible surface: 376.633  Positive charged surface: 173.245  Negative charged surface: 203.387  Volume: 164.625
  Hydrophobic surface: 264.934  Hydrophilic surface: 111.699
 
 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.