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


KEYORGANICS-ZINC00168114

MMsINC code: MMs02092878

Type: Neutral
Formula: C8H6ClN3S
SMILES:   Clc1sc(cc1)-c1nc(ncc1)N
InChI:   InChI=1/C8H6ClN3S/c9-7-2-1-6(13-7)5-3-4-11-8(10)12-5/h1-4H,(H2,10,11,12)

Download   format file 
Drug Similarity  |  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)=-5.40357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.676 g/mol  logS: -3.67364  SlogP: 2.4407  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.62127e-07  Sterimol/B1: 2.18362  Sterimol/B2: 2.18638  Sterimol/B3: 2.81755
  Sterimol/B4: 5.25323  Sterimol/L: 12.9252 
 
 Surface and Volume Properties
  Accessible surface: 385.896  Positive charged surface: 187.027  Negative charged surface: 198.87  Volume: 176.25
  Hydrophobic surface: 272.495  Hydrophilic surface: 113.401
 
 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.