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


IFLAB-ZINC05146326

 MMsINC code: MMs02072309
Type: Neutral
Formula: C21H17FN2O3S
SMILES:   s1cc(nc1-c1ccc(F)cc1)CCNC(=O)\C=C\c1cc2OCOc2cc1
InChI:   InChI=1/C21H17FN2O3S/c22-16-5-3-15(4-6-16)21-24-17(12-28-21)9-10-23-20(25)8-2-14-1-7-18-19(11-14)27-13-26-18/h1-8,11-12H,9-10,13H2,(H,23,25)/b8-2+

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)=77.3732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.442 g/mol  logS: -5.82449  SlogP: 4.04997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158676  Sterimol/B1: 2.62684  Sterimol/B2: 3.54694  Sterimol/B3: 4.78489
  Sterimol/B4: 5.61082  Sterimol/L: 22.6723 
 
 Surface and Volume Properties
  Accessible surface: 676.573  Positive charged surface: 372.777  Negative charged surface: 303.796  Volume: 355.125
  Hydrophobic surface: 557.159  Hydrophilic surface: 119.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.