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


ASINEX-ZINC00922143

 MMsINC code: MMs00221704
Type: Neutral
Formula: C22H24FN3OS
SMILES:   S(CC(=O)N(CC)CC)c1nc(nc2c1cc(cc2)CC)-c1ccc(F)cc1
InChI:   InChI=1/C22H24FN3OS/c1-4-15-7-12-19-18(13-15)22(28-14-20(27)26(5-2)6-3)25-21(24-19)16-8-10-17(23)11-9-16/h7-13H,4-6,14H2,1-3H3

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)=64.6611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.518 g/mol  logS: -8.15786  SlogP: 4.95877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425117  Sterimol/B1: 2.43113  Sterimol/B2: 2.49147  Sterimol/B3: 4.24248
  Sterimol/B4: 11.8709  Sterimol/L: 15.2475 
 
 Surface and Volume Properties
  Accessible surface: 670.011  Positive charged surface: 391.018  Negative charged surface: 268.636  Volume: 385.875
  Hydrophobic surface: 523.167  Hydrophilic surface: 146.844
 
 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.