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


ASINEX-ZINC04736176

 MMsINC code: MMs00367895
Type: Neutral
Formula: C19H18FN3OS
SMILES:   S(CCOc1ccccc1)c1nnc(n1CC=C)-c1cc(F)ccc1
InChI:   InChI=1/C19H18FN3OS/c1-2-11-23-18(15-7-6-8-16(20)14-15)21-22-19(23)25-13-12-24-17-9-4-3-5-10-17/h2-10,14H,1,11-13H2

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)=79.9676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.437 g/mol  logS: -6.82212  SlogP: 4.7077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125352  Sterimol/B1: 2.11254  Sterimol/B2: 2.35836  Sterimol/B3: 3.44981
  Sterimol/B4: 8.09597  Sterimol/L: 20.4762 
 
 Surface and Volume Properties
  Accessible surface: 621.627  Positive charged surface: 340.855  Negative charged surface: 280.772  Volume: 334.125
  Hydrophobic surface: 501.708  Hydrophilic surface: 119.919
 
 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.