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


ASINEX-ZINC01346478

 MMsINC code: MMs00241895
Type: Neutral
Formula: C19H20ClN5OS
SMILES:   Clc1ccccc1-n1ncc2c1ncnc2SCC(=O)N1CC(CCC1)C
InChI:   InChI=1/C19H20ClN5OS/c1-13-5-4-8-24(10-13)17(26)11-27-19-14-9-23-25(18(14)21-12-22-19)16-7-3-2-6-15(16)20/h2-3,6-7,9,12-13H,4-5,8,10-11H2,1H3/t13-/m1/s1

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)=87.4507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.922 g/mol  logS: -6.14228  SlogP: 3.8195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022839  Sterimol/B1: 3.38234  Sterimol/B2: 3.566  Sterimol/B3: 3.60361
  Sterimol/B4: 5.26592  Sterimol/L: 20.8385 
 
 Surface and Volume Properties
  Accessible surface: 653.5  Positive charged surface: 417.768  Negative charged surface: 229.516  Volume: 364.625
  Hydrophobic surface: 509.871  Hydrophilic surface: 143.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.