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


PUBCHEM-ZINC06483907

 MMsINC code: MMs03760206
Type: Neutral
Formula: C20H16ClN3O2S
SMILES:   Clc1cc(Nc2nc(nc3c2cc(OC)c(OC)c3)-c2sccc2)ccc1
InChI:   InChI=1/C20H16ClN3O2S/c1-25-16-10-14-15(11-17(16)26-2)23-20(18-7-4-8-27-18)24-19(14)22-13-6-3-5-12(21)9-13/h3-11H,1-2H3,(H,22,23,24)

Download   format file 
Drug Similarity  |  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)=101.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.886 g/mol  logS: -7.20926  SlogP: 5.7725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023555  Sterimol/B1: 2.8684  Sterimol/B2: 2.93966  Sterimol/B3: 3.40856
  Sterimol/B4: 11.2842  Sterimol/L: 15.7808 
 
 Surface and Volume Properties
  Accessible surface: 631.998  Positive charged surface: 359.869  Negative charged surface: 266.722  Volume: 353.375
  Hydrophobic surface: 573.124  Hydrophilic surface: 58.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.