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


ASINEX-ZINC00421608

 MMsINC code: MMs00133822
Type: Neutral
Formula: C18H15FN2O2S
SMILES:   S(CC(OCC)=O)c1nc(nc2c1cc(F)cc2)-c1ccccc1
InChI:   InChI=1/C18H15FN2O2S/c1-2-23-16(22)11-24-18-14-10-13(19)8-9-15(14)20-17(21-18)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3

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)=55.6806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.394 g/mol  logS: -7.1831  SlogP: 4.0911  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00844343  Sterimol/B1: 2.37502  Sterimol/B2: 2.3756  Sterimol/B3: 6.97173
  Sterimol/B4: 7.46049  Sterimol/L: 15.9972 
 
 Surface and Volume Properties
  Accessible surface: 588.83  Positive charged surface: 323.132  Negative charged surface: 255.454  Volume: 310.75
  Hydrophobic surface: 464.663  Hydrophilic surface: 124.167
 
 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.