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


PUBCHEM-ZINC05933130

 MMsINC code: MMs03451071
Type: Neutral
Formula: C14H9F3N2S
SMILES:   S(c1cccc(N)c1C#N)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C14H9F3N2S/c15-14(16,17)9-3-1-4-10(7-9)20-13-6-2-5-12(19)11(13)8-18/h1-7H,19H2

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)=75.2101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.3 g/mol  logS: -5.3585  SlogP: 4.62198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139263  Sterimol/B1: 2.43725  Sterimol/B2: 3.51818  Sterimol/B3: 4.89429
  Sterimol/B4: 5.63748  Sterimol/L: 13.6033 
 
 Surface and Volume Properties
  Accessible surface: 479.074  Positive charged surface: 199.098  Negative charged surface: 279.976  Volume: 245
  Hydrophobic surface: 231.779  Hydrophilic surface: 247.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.