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


ASINEX-ZINC01366702

 MMsINC code: MMs00249158
Type: Neutral
Formula: C21H17F2N3O2S
SMILES:   s1cc(nc1NC(=O)c1cc(F)c(F)cc1)-c1cc2CCN(c2cc1)C(=O)CC
InChI:   InChI=1/C21H17F2N3O2S/c1-2-19(27)26-8-7-13-9-12(4-6-18(13)26)17-11-29-21(24-17)25-20(28)14-3-5-15(22)16(23)10-14/h3-6,9-11H,2,7-8H2,1H3,(H,24,25,28)

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)=101.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.448 g/mol  logS: -6.30048  SlogP: 4.63967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00487679  Sterimol/B1: 2.37703  Sterimol/B2: 2.64219  Sterimol/B3: 3.59657
  Sterimol/B4: 6.02737  Sterimol/L: 21.0577 
 
 Surface and Volume Properties
  Accessible surface: 656.969  Positive charged surface: 354.635  Negative charged surface: 302.334  Volume: 360.5
  Hydrophobic surface: 540.501  Hydrophilic surface: 116.468
 
 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.