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


CHEMDIV-ZINC06806364

 MMsINC code: MMs01033699
Type: Neutral
Formula: C15H12ClN3OS
SMILES:   Clc1ccccc1NC(=O)c1sc(nc1C)-n1cccc1
InChI:   InChI=1/C15H12ClN3OS/c1-10-13(21-15(17-10)19-8-4-5-9-19)14(20)18-12-7-3-2-6-11(12)16/h2-9H,1H3,(H,18,20)

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)=72.3962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.8 g/mol  logS: -4.18793  SlogP: 4.14792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117121  Sterimol/B1: 2.07614  Sterimol/B2: 2.68513  Sterimol/B3: 3.04997
  Sterimol/B4: 8.14644  Sterimol/L: 17.3188 
 
 Surface and Volume Properties
  Accessible surface: 534.941  Positive charged surface: 250.465  Negative charged surface: 284.476  Volume: 280.875
  Hydrophobic surface: 453.992  Hydrophilic surface: 80.949
 
 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.