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


NCID-ZINC04429573

 MMsINC code: MMs02387562
Type: Neutral
Formula: C6H5ClN4S
SMILES:   Clc1ncnc2[nH]c(SC)nc12
InChI:   InChI=1/C6H5ClN4S/c1-12-6-10-3-4(7)8-2-9-5(3)11-6/h2H,1H3,(H,8,9,10,11)

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)=22.3175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.653 g/mol  logS: -4.14063  SlogP: 1.7282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137125  Sterimol/B1: 2.37262  Sterimol/B2: 2.37736  Sterimol/B3: 4.26707
  Sterimol/B4: 4.83963  Sterimol/L: 11.9842 
 
 Surface and Volume Properties
  Accessible surface: 362.742  Positive charged surface: 187.676  Negative charged surface: 175.065  Volume: 161.375
  Hydrophobic surface: 194.871  Hydrophilic surface: 167.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.