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


ASINEX-ZINC00476930

 MMsINC code: MMs00136718
Type: Neutral
Formula: C13H8ClN3OS
SMILES:   Clc1cc2sc(nc2cc1)NC(=O)c1cccnc1
InChI:   InChI=1/C13H8ClN3OS/c14-9-3-4-10-11(6-9)19-13(16-10)17-12(18)8-2-1-5-15-7-8/h1-7H,(H,16,17,18)

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)=54.5033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.746 g/mol  logS: -4.11787  SlogP: 3.597  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.62208e-07  Sterimol/B1: 2.17889  Sterimol/B2: 2.19111  Sterimol/B3: 3.16118
  Sterimol/B4: 4.73808  Sterimol/L: 17.1563 
 
 Surface and Volume Properties
  Accessible surface: 479.976  Positive charged surface: 243.035  Negative charged surface: 236.941  Volume: 244.375
  Hydrophobic surface: 389.427  Hydrophilic surface: 90.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.