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


CHEMBLOCK-ZINC04138691

 MMsINC code: MMs00543433
Type: Neutral
Formula: C15H9Cl2N3S2
SMILES:   Clc1cc(Cl)ccc1CSc1n2-c3c(Sc2nn1)cccc3
InChI:   InChI=1/C15H9Cl2N3S2/c16-10-6-5-9(11(17)7-10)8-21-14-18-19-15-20(14)12-3-1-2-4-13(12)22-15/h1-7H,8H2

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)=66.1114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.296 g/mol  logS: -7.76666  SlogP: 5.5974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602952  Sterimol/B1: 2.50716  Sterimol/B2: 3.66794  Sterimol/B3: 4.69193
  Sterimol/B4: 7.48115  Sterimol/L: 16.6848 
 
 Surface and Volume Properties
  Accessible surface: 548.888  Positive charged surface: 188.292  Negative charged surface: 360.596  Volume: 298
  Hydrophobic surface: 461.073  Hydrophilic surface: 87.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.