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


PUBCHEM-ZINC00997276

 MMsINC code: MMs02752596
Type: Neutral
Formula: C21H14Cl2N4O3S
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nc3c(nc2)cccc3)cc1
InChI:   InChI=1/C21H14Cl2N4O3S/c22-13-5-10-16(17(23)11-13)21(28)25-14-6-8-15(9-7-14)31(29,30)27-20-12-24-18-3-1-2-4-19(18)26-20/h1-12H,(H,25,28)(H,26,27)

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)=103.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.34 g/mol  logS: -6.09575  SlogP: 4.9897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510424  Sterimol/B1: 2.49492  Sterimol/B2: 3.80788  Sterimol/B3: 3.87988
  Sterimol/B4: 9.6164  Sterimol/L: 18.306 
 
 Surface and Volume Properties
  Accessible surface: 680.748  Positive charged surface: 296.352  Negative charged surface: 384.397  Volume: 387.375
  Hydrophobic surface: 534.752  Hydrophilic surface: 145.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.