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


ASINEX-ZINC00810568

 MMsINC code: MMs00175162
Type: Neutral
Formula: C14H9Cl2N3O3S
SMILES:   Clc1cc(Cl)ccc1NC(=O)CSc1oc(nn1)-c1occc1
InChI:   InChI=1/C14H9Cl2N3O3S/c15-8-3-4-10(9(16)6-8)17-12(20)7-23-14-19-18-13(22-14)11-2-1-5-21-11/h1-6H,7H2,(H,17,20)

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)=63.9667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.216 g/mol  logS: -8.00751  SlogP: 4.3672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00665354  Sterimol/B1: 2.59878  Sterimol/B2: 2.68435  Sterimol/B3: 4.13239
  Sterimol/B4: 4.67106  Sterimol/L: 20.9785 
 
 Surface and Volume Properties
  Accessible surface: 585.836  Positive charged surface: 218.567  Negative charged surface: 367.268  Volume: 292.75
  Hydrophobic surface: 425.462  Hydrophilic surface: 160.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.