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


ASINEX-ZINC00817354

 MMsINC code: MMs00179328
Type: Neutral
Formula: C18H16ClN3O3S
SMILES:   Clc1ccccc1C(=O)Nc1sc(nn1)Cc1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H16ClN3O3S/c1-24-14-8-7-11(9-15(14)25-2)10-16-21-22-18(26-16)20-17(23)12-5-3-4-6-13(12)19/h3-9H,10H2,1-2H3,(H,20,22,23)

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)=110.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.863 g/mol  logS: -5.76288  SlogP: 4.05177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805486  Sterimol/B1: 2.0415  Sterimol/B2: 2.29962  Sterimol/B3: 6.43197
  Sterimol/B4: 7.53054  Sterimol/L: 18.2974 
 
 Surface and Volume Properties
  Accessible surface: 647.113  Positive charged surface: 384.777  Negative charged surface: 262.336  Volume: 339.125
  Hydrophobic surface: 551.496  Hydrophilic surface: 95.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.