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


ASINEX-ZINC01362805

 MMsINC code: MMs00247265
Type: Neutral
Formula: C20H20ClN5OS
SMILES:   Clc1ccccc1-n1c(nnc1SCC(=O)NC1CCCC1)-c1ncccc1
InChI:   InChI=1/C20H20ClN5OS/c21-15-9-3-4-11-17(15)26-19(16-10-5-6-12-22-16)24-25-20(26)28-13-18(27)23-14-7-1-2-8-14/h3-6,9-12,14H,1-2,7-8,13H2,(H,23,27)

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)=92.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.933 g/mol  logS: -6.58349  SlogP: 4.1336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376079  Sterimol/B1: 2.42374  Sterimol/B2: 3.15728  Sterimol/B3: 5.96819
  Sterimol/B4: 8.39744  Sterimol/L: 19.8808 
 
 Surface and Volume Properties
  Accessible surface: 678.269  Positive charged surface: 405.122  Negative charged surface: 273.147  Volume: 378.5
  Hydrophobic surface: 572.733  Hydrophilic surface: 105.536
 
 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.