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


ASINEX-ZINC01342748

 MMsINC code: MMs00240507
Type: Neutral
Formula: C19H18FN3OS
SMILES:   S(CC(=O)Nc1ccccc1F)c1nc(nc2c1cccc2)CCC
InChI:   InChI=1/C19H18FN3OS/c1-2-7-17-21-15-10-5-3-8-13(15)19(23-17)25-12-18(24)22-16-11-6-4-9-14(16)20/h3-6,8-11H,2,7,12H2,1H3,(H,22,24)

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)=72.5473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.437 g/mol  logS: -6.46777  SlogP: 4.45217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197903  Sterimol/B1: 2.03589  Sterimol/B2: 2.42582  Sterimol/B3: 3.0826
  Sterimol/B4: 11.0307  Sterimol/L: 17.5857 
 
 Surface and Volume Properties
  Accessible surface: 623.913  Positive charged surface: 363.225  Negative charged surface: 255.51  Volume: 330.625
  Hydrophobic surface: 506.356  Hydrophilic surface: 117.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.