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


ALFAAESAR-ZINC00164694

 MMsINC code: MMs00020542
Type: Neutral
Formula: C8H4F3NS
SMILES:   S=C=Nc1ccccc1C(F)(F)F
InChI:   InChI=1/C8H4F3NS/c9-8(10,11)6-3-1-2-4-7(6)12-5-13/h1-4H

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)=43.6916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.187 g/mol  logS: -3.62502  SlogP: 3.7512  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0434912  Sterimol/B1: 2.46803  Sterimol/B2: 2.63729  Sterimol/B3: 2.63983
  Sterimol/B4: 5.92728  Sterimol/L: 10.8521 
 
 Surface and Volume Properties
  Accessible surface: 351.099  Positive charged surface: 104.128  Negative charged surface: 246.971  Volume: 157.75
  Hydrophobic surface: 147.762  Hydrophilic surface: 203.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.