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


PUBCHEM-ZINC06535687

 MMsINC code: MMs03786705
Type: Neutral
Formula: C11H9ClN6S
SMILES:   Clc1ccc(cc1)CSC1=NC(=NC2=NN=NC12)N
InChI:   InChI=1/C11H9ClN6S/c12-7-3-1-6(2-4-7)5-19-10-8-9(17-18-16-8)14-11(13)15-10/h1-4,8H,5H2,(H2,13,14,16,17)/t8-/m0/s1

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)=25.5648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.754 g/mol  logS: -4.92708  SlogP: 2.7143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821872  Sterimol/B1: 2.39059  Sterimol/B2: 3.90638  Sterimol/B3: 4.57722
  Sterimol/B4: 5.5041  Sterimol/L: 15.1951 
 
 Surface and Volume Properties
  Accessible surface: 488.005  Positive charged surface: 220.355  Negative charged surface: 236.462  Volume: 241.375
  Hydrophobic surface: 286.393  Hydrophilic surface: 201.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.