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


ASINEX-ZINC04894915

 MMsINC code: MMs00397475
Type: Neutral
Formula: C21H22FN3OS
SMILES:   S(CC(=O)NCCC)c1nc(nc2c1cccc2CC)-c1ccc(F)cc1
InChI:   InChI=1/C21H22FN3OS/c1-3-12-23-18(26)13-27-21-17-7-5-6-14(4-2)19(17)24-20(25-21)15-8-10-16(22)11-9-15/h5-11H,3-4,12-13H2,1-2H3,(H,23,26)

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)=58.6756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.491 g/mol  logS: -7.82496  SlogP: 4.61657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161572  Sterimol/B1: 2.58868  Sterimol/B2: 3.0095  Sterimol/B3: 6.12155
  Sterimol/B4: 8.22445  Sterimol/L: 18.8929 
 
 Surface and Volume Properties
  Accessible surface: 668.088  Positive charged surface: 394.098  Negative charged surface: 262.583  Volume: 365.25
  Hydrophobic surface: 524.562  Hydrophilic surface: 143.526
 
 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.