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


ENAMINE-ZINC00101509

 MMsINC code: MMs01224049
Type: Neutral
Formula: C9H6F3NS
SMILES:   s1c2c(nc1CC(F)(F)F)cccc2
InChI:   InChI=1/C9H6F3NS/c10-9(11,12)5-8-13-6-3-1-2-4-7(6)14-8/h1-4H,5H2

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)=28.1815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.214 g/mol  logS: -3.01983  SlogP: 3.82097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550165  Sterimol/B1: 2.77919  Sterimol/B2: 2.84684  Sterimol/B3: 3.06094
  Sterimol/B4: 4.78842  Sterimol/L: 12.2321 
 
 Surface and Volume Properties
  Accessible surface: 375.766  Positive charged surface: 153.235  Negative charged surface: 222.531  Volume: 169.25
  Hydrophobic surface: 255.338  Hydrophilic surface: 120.428
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.