logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC00988167

 MMsINC code: MMs02750554
Type: Neutral
Formula: C14H8F3NS
SMILES:   s1c2c(nc1-c1ccccc1C(F)(F)F)cccc2
InChI:   InChI=1/C14H8F3NS/c15-14(16,17)10-6-2-1-5-9(10)13-18-11-7-3-4-8-12(11)19-13/h1-8H

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=95.9279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.285 g/mol  logS: -5.8122  SlogP: 5.2936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0087994  Sterimol/B1: 2.49224  Sterimol/B2: 2.63489  Sterimol/B3: 2.64123
  Sterimol/B4: 6.40313  Sterimol/L: 13.9623 
 
 Surface and Volume Properties
  Accessible surface: 441.942  Positive charged surface: 190.188  Negative charged surface: 251.755  Volume: 228.5
  Hydrophobic surface: 339.207  Hydrophilic surface: 102.735
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.