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


IBS-ZINC02442425

 MMsINC code: MMs01865958
Type: Neutral
Formula: C9H5ClN4S
SMILES:   Clc1cc(ccc1)-c1n2N=CSc2nn1
InChI:   InChI=1/C9H5ClN4S/c10-7-3-1-2-6(4-7)8-12-13-9-14(8)11-5-15-9/h1-5H

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)=58.5569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.686 g/mol  logS: -4.96389  SlogP: 2.4956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00591957  Sterimol/B1: 2.097  Sterimol/B2: 2.49992  Sterimol/B3: 3.34051
  Sterimol/B4: 5.97617  Sterimol/L: 12.3099 
 
 Surface and Volume Properties
  Accessible surface: 397.525  Positive charged surface: 158.163  Negative charged surface: 239.362  Volume: 190.5
  Hydrophobic surface: 292.516  Hydrophilic surface: 105.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.