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


PUBCHEM-ZINC00613123

 MMsINC code: MMs02713268
Type: Neutral
Formula: C9H8ClN3S
SMILES:   Clc1ccccc1C1=NN=C(SC1)N
InChI:   InChI=1/C9H8ClN3S/c10-7-4-2-1-3-6(7)8-5-14-9(11)13-12-8/h1-4H,5H2,(H2,11,13)

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)=67.9233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.703 g/mol  logS: -4.20078  SlogP: 2.1056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129805  Sterimol/B1: 2.60476  Sterimol/B2: 2.72377  Sterimol/B3: 2.93982
  Sterimol/B4: 5.81876  Sterimol/L: 12.8941 
 
 Surface and Volume Properties
  Accessible surface: 394.695  Positive charged surface: 192.238  Negative charged surface: 202.457  Volume: 191.125
  Hydrophobic surface: 245.359  Hydrophilic surface: 149.336
 
 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.