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


ASINEX-ZINC00922166

 MMsINC code: MMs00221713
Type: Neutral
Formula: C22H21F2N3OS
SMILES:   S(CC(=O)N1CCCCC1C)c1nc(nc2c1cc(F)cc2)-c1ccc(F)cc1
InChI:   InChI=1/C22H21F2N3OS/c1-14-4-2-3-11-27(14)20(28)13-29-22-18-12-17(24)9-10-19(18)25-21(26-22)15-5-7-16(23)8-6-15/h5-10,12,14H,2-4,11,13H2,1H3/t14-/m0/s1

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)=88.0723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.492 g/mol  logS: -7.89064  SlogP: 5.0681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221763  Sterimol/B1: 2.91461  Sterimol/B2: 3.25631  Sterimol/B3: 4.56171
  Sterimol/B4: 10.1103  Sterimol/L: 15.877 
 
 Surface and Volume Properties
  Accessible surface: 648.29  Positive charged surface: 367.123  Negative charged surface: 270.352  Volume: 372.25
  Hydrophobic surface: 553.899  Hydrophilic surface: 94.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.