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


APOLLO-ZINC00167626

 MMsINC code: MMs00048303
Type: Neutral
Formula: C14H9F3N2S
SMILES:   S(c1ccc(N)cc1C#N)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C14H9F3N2S/c15-14(16,17)10-2-1-3-12(7-10)20-13-5-4-11(19)6-9(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)=66.17 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: 0.148607  Sterimol/B1: 2.4978  Sterimol/B2: 4.65024  Sterimol/B3: 5.04258
  Sterimol/B4: 5.85476  Sterimol/L: 13.0966 
 
 Surface and Volume Properties
  Accessible surface: 486.572  Positive charged surface: 207.681  Negative charged surface: 278.891  Volume: 245.875
  Hydrophobic surface: 221.653  Hydrophilic surface: 264.919
 
 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.