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


IFLAB-ZINC03098918

MMsINC code: MMs02005119

Type: Neutral
Formula: C8H6F3N2S+
SMILES:   S(C(F)(F)F)c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C8H5F3N2S/c9-8(10,11)14-7-12-5-3-1-2-4-6(5)13-7/h1-4H,(H,12,13)/p+1

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)=-12.6309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.21 g/mol  logS: -4.54228  SlogP: 3.0138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581369  Sterimol/B1: 2.38036  Sterimol/B2: 3.30849  Sterimol/B3: 3.65334
  Sterimol/B4: 4.72359  Sterimol/L: 11.8613 
 
 Surface and Volume Properties
  Accessible surface: 370.418  Positive charged surface: 154.08  Negative charged surface: 216.338  Volume: 168.375
  Hydrophobic surface: 161.186  Hydrophilic surface: 209.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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

  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02005120
IFLAB-ZINC03098918