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


ASINEX-ZINC00058204

 MMsINC code: MMs00066478
Type: Neutral
Formula: C8H7ClN4S
SMILES:   Clc1ccc(cc1)-c1nnc(S)n1N
InChI:   InChI=1/C8H7ClN4S/c9-6-3-1-5(2-4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)

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)=53.9473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.691 g/mol  logS: -5.00298  SlogP: 1.601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224482  Sterimol/B1: 2.47353  Sterimol/B2: 2.52039  Sterimol/B3: 2.5341
  Sterimol/B4: 5.18386  Sterimol/L: 13.8655 
 
 Surface and Volume Properties
  Accessible surface: 399.706  Positive charged surface: 165.052  Negative charged surface: 234.654  Volume: 185.875
  Hydrophobic surface: 242.938  Hydrophilic surface: 156.768
 
 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.