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


ASINEX-ZINC01331034

 MMsINC code: MMs00237521
Type: Neutral
Formula: C22H19FN4OS
SMILES:   S(CC(=O)N1CCN(CC1)c1ccc(F)cc1)c1nc2c(cc1C#N)cccc2
InChI:   InChI=1/C22H19FN4OS/c23-18-5-7-19(8-6-18)26-9-11-27(12-10-26)21(28)15-29-22-17(14-24)13-16-3-1-2-4-20(16)25-22/h1-8,13H,9-12,15H2

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)=153.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.485 g/mol  logS: -5.88916  SlogP: 3.68648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341274  Sterimol/B1: 2.88865  Sterimol/B2: 3.42124  Sterimol/B3: 3.80109
  Sterimol/B4: 8.92788  Sterimol/L: 18.872 
 
 Surface and Volume Properties
  Accessible surface: 667.66  Positive charged surface: 372.235  Negative charged surface: 289.889  Volume: 372.75
  Hydrophobic surface: 511.072  Hydrophilic surface: 156.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.