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


ASINEX-ZINC01346330

 MMsINC code: MMs00241845
Type: Neutral
Formula: C20H16ClN5OS
SMILES:   Clc1ccccc1NC(=O)CSc1ncnc2n(ncc12)-c1ccccc1C
InChI:   InChI=1/C20H16ClN5OS/c1-13-6-2-5-9-17(13)26-19-14(10-24-26)20(23-12-22-19)28-11-18(27)25-16-8-4-3-7-15(16)21/h2-10,12H,11H2,1H3,(H,25,27)

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)=121.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.901 g/mol  logS: -7.27668  SlogP: 4.50812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232738  Sterimol/B1: 2.38619  Sterimol/B2: 2.65725  Sterimol/B3: 4.35144
  Sterimol/B4: 6.73861  Sterimol/L: 21.4984 
 
 Surface and Volume Properties
  Accessible surface: 665.481  Positive charged surface: 371.31  Negative charged surface: 288.804  Volume: 363.5
  Hydrophobic surface: 537.404  Hydrophilic surface: 128.077
 
 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.