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


ASINEX-ZINC00779323

MMsINC code: MMs00159217

Type: Neutral
Formula: C19H15FN4O3S
SMILES:   S(CC(=O)Nc1cc(F)ccc1)c1nnc(n1Cc1occc1)-c1occc1
InChI:   InChI=1/C19H15FN4O3S/c20-13-4-1-5-14(10-13)21-17(25)12-28-19-23-22-18(16-7-3-9-27-16)24(19)11-15-6-2-8-26-15/h1-10H,11-12H2,(H,21,25)

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)=64.5144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.418 g/mol  logS: -7.56452  SlogP: 4.3157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399699  Sterimol/B1: 2.44289  Sterimol/B2: 4.90659  Sterimol/B3: 5.49266
  Sterimol/B4: 5.55048  Sterimol/L: 19.4634 
 
 Surface and Volume Properties
  Accessible surface: 648.093  Positive charged surface: 320.704  Negative charged surface: 327.389  Volume: 345.75
  Hydrophobic surface: 523.44  Hydrophilic surface: 124.653
 
 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.