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


ASINEX-ZINC04241420

 MMsINC code: MMs00321341
Type: Neutral
Formula: C19H19ClN4OS
SMILES:   Clc1cc(ccc1)C(=O)NCCNc1ncnc2sc3CCCCc3c12
InChI:   InChI=1/C19H19ClN4OS/c20-13-5-3-4-12(10-13)18(25)22-9-8-21-17-16-14-6-1-2-7-15(14)26-19(16)24-11-23-17/h3-5,10-11H,1-2,6-9H2,(H,22,25)(H,21,23,24)

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)=65.8626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.907 g/mol  logS: -6.42396  SlogP: 4.06534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113876  Sterimol/B1: 2.87983  Sterimol/B2: 3.00642  Sterimol/B3: 3.278
  Sterimol/B4: 7.93743  Sterimol/L: 18.8663 
 
 Surface and Volume Properties
  Accessible surface: 638.648  Positive charged surface: 374.494  Negative charged surface: 258.26  Volume: 348.875
  Hydrophobic surface: 515.862  Hydrophilic surface: 122.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.