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


PUBCHEM-ZINC03716275

 MMsINC code: MMs03055481
Type: Neutral
Formula: C8H5Cl2N3S
SMILES:   Clc1ccc(Cl)cc1-c1sc(nn1)N
InChI:   InChI=1/C8H5Cl2N3S/c9-4-1-2-6(10)5(3-4)7-12-13-8(11)14-7/h1-3H,(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)=37.9949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.121 g/mol  logS: -5.19821  SlogP: 3.0941  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.71561e-07  Sterimol/B1: 2.17571  Sterimol/B2: 2.19429  Sterimol/B3: 4.7513
  Sterimol/B4: 4.93802  Sterimol/L: 12.5874 
 
 Surface and Volume Properties
  Accessible surface: 400.757  Positive charged surface: 150.284  Negative charged surface: 250.473  Volume: 190.125
  Hydrophobic surface: 276.348  Hydrophilic surface: 124.409
 
 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.