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


ASINEX-ZINC00288582

 MMsINC code: MMs00109769
Type: Neutral
Formula: C15H12ClN3S
SMILES:   Clc1ccc(cc1)C1=NNC(=S)N1Cc1ccccc1
InChI:   InChI=1/C15H12ClN3S/c16-13-8-6-12(7-9-13)14-17-18-15(20)19(14)10-11-4-2-1-3-5-11/h1-9H,10H2,(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)=78.0572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.801 g/mol  logS: -5.56466  SlogP: 3.6583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203317  Sterimol/B1: 2.35439  Sterimol/B2: 3.03178  Sterimol/B3: 4.41157
  Sterimol/B4: 8.19832  Sterimol/L: 13.2199 
 
 Surface and Volume Properties
  Accessible surface: 490.296  Positive charged surface: 214.572  Negative charged surface: 275.724  Volume: 273.375
  Hydrophobic surface: 356.262  Hydrophilic surface: 134.034
 
 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.