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


ASINEX-ZINC00796418

 MMsINC code: MMs00167884
Type: Neutral
Formula: C19H20ClN5OS
SMILES:   Clc1ccc(-n2c(nnc2SCC(=O)NCC(C)C)-c2ccncc2)cc1
InChI:   InChI=1/C19H20ClN5OS/c1-13(2)11-22-17(26)12-27-19-24-23-18(14-7-9-21-10-8-14)25(19)16-5-3-15(20)4-6-16/h3-10,13H,11-12H2,1-2H3,(H,22,26)

Download   format file 
Drug Similarity  |  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)=95.1076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.922 g/mol  logS: -6.38952  SlogP: 3.847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289117  Sterimol/B1: 2.34978  Sterimol/B2: 4.43857  Sterimol/B3: 4.45974
  Sterimol/B4: 8.27793  Sterimol/L: 19.2512 
 
 Surface and Volume Properties
  Accessible surface: 674.012  Positive charged surface: 399.095  Negative charged surface: 274.917  Volume: 369.5
  Hydrophobic surface: 507.138  Hydrophilic surface: 166.874
 
 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.