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PUBCHEM-ZINC02169885

 MMsINC code: MMs02879754
Type: Neutral
Formula: C8H4F3NS
SMILES:   s1c2c(nc1C(F)(F)F)cccc2
InChI:   InChI=1/C8H4F3NS/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.187 g/mol  logS: -2.95836  SlogP: 3.6266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227958  Sterimol/B1: 2.18576  Sterimol/B2: 2.81325  Sterimol/B3: 3.08134
  Sterimol/B4: 4.77889  Sterimol/L: 10.8143 
 
 Surface and Volume Properties
  Accessible surface: 347.187  Positive charged surface: 111.94  Negative charged surface: 235.248  Volume: 151.625
  Hydrophobic surface: 216.524  Hydrophilic surface: 130.663
 
 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.