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


ASINEX-ZINC00132151

 MMsINC code: MMs00080385
Type: Neutral
Formula: C17H12ClN3OS
SMILES:   Clc1ccc(N2CC(=O)C(c3sc4c(n3)cccc4)=C2N)cc1
InChI:   InChI=1/C17H12ClN3OS/c18-10-5-7-11(8-6-10)21-9-13(22)15(16(21)19)17-20-12-3-1-2-4-14(12)23-17/h1-8H,9,19H2

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)=84.0115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.822 g/mol  logS: -5.13988  SlogP: 3.6663  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0330905  Sterimol/B1: 3.35393  Sterimol/B2: 3.40438  Sterimol/B3: 4.52307
  Sterimol/B4: 4.52894  Sterimol/L: 18.331 
 
 Surface and Volume Properties
  Accessible surface: 551.661  Positive charged surface: 275.031  Negative charged surface: 276.63  Volume: 298.25
  Hydrophobic surface: 436.681  Hydrophilic surface: 114.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.