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


IBS-ZINC02388804

 MMsINC code: MMs01848786
Type: Neutral
Formula: C15H12Cl2N4S
SMILES:   Clc1cc(ccc1)CSc1nnc(n1N)-c1ccc(Cl)cc1
InChI:   InChI=1/C15H12Cl2N4S/c16-12-6-4-11(5-7-12)14-19-20-15(21(14)18)22-9-10-2-1-3-13(17)8-10/h1-8H,9,18H2

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)=71.7136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.261 g/mol  logS: -7.50859  SlogP: 4.5244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382248  Sterimol/B1: 2.41755  Sterimol/B2: 3.59133  Sterimol/B3: 4.02039
  Sterimol/B4: 5.58733  Sterimol/L: 19.4042 
 
 Surface and Volume Properties
  Accessible surface: 581.725  Positive charged surface: 236.832  Negative charged surface: 344.894  Volume: 297.5
  Hydrophobic surface: 454.222  Hydrophilic surface: 127.503
 
 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.