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


KEYORGANICS-ZINC01388986

 MMsINC code: MMs02098335
Type: Neutral
Formula: C12H8ClN3S
SMILES:   Clc1ccc(cc1)-c1sc(cn1)-c1n[nH]cc1
InChI:   InChI=1/C12H8ClN3S/c13-9-3-1-8(2-4-9)12-14-7-11(17-12)10-5-6-15-16-10/h1-7H,(H,15,16)

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)=48.6124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.736 g/mol  logS: -4.47448  SlogP: 3.8536  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.95154e-07  Sterimol/B1: 2.18006  Sterimol/B2: 2.18994  Sterimol/B3: 2.81021
  Sterimol/B4: 5.10631  Sterimol/L: 16.2386 
 
 Surface and Volume Properties
  Accessible surface: 462.049  Positive charged surface: 219.077  Negative charged surface: 242.973  Volume: 229.375
  Hydrophobic surface: 348.31  Hydrophilic surface: 113.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.