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


CHEMDIV-ZINC02051506

 MMsINC code: MMs00870068
Type: Neutral
Formula: C26H19FN2OS
SMILES:   S(CCOc1ccccc1)c1nc(cc(-c2ccc(F)cc2)c1C#N)-c1ccccc1
InChI:   InChI=1/C26H19FN2OS/c27-21-13-11-19(12-14-21)23-17-25(20-7-3-1-4-8-20)29-26(24(23)18-28)31-16-15-30-22-9-5-2-6-10-22/h1-14,17H,15-16H2

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)=103.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.515 g/mol  logS: -8.77159  SlogP: 6.59748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146066  Sterimol/B1: 2.55909  Sterimol/B2: 2.88664  Sterimol/B3: 3.30908
  Sterimol/B4: 11.4705  Sterimol/L: 20.5525 
 
 Surface and Volume Properties
  Accessible surface: 726.887  Positive charged surface: 357.018  Negative charged surface: 360.182  Volume: 406.25
  Hydrophobic surface: 621.046  Hydrophilic surface: 105.841
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.