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


ASINEX-ZINC00631546

 MMsINC code: MMs00143618
Type: Neutral
Formula: C17H14ClN3O4S2
SMILES:   Clc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3sccn3)cc2)cc1
InChI:   InChI=1/C17H14ClN3O4S2/c18-12-1-5-14(6-2-12)25-11-16(22)20-13-3-7-15(8-4-13)27(23,24)21-17-19-9-10-26-17/h1-10H,11H2,(H,19,21)(H,20,22)

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)=74.1809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.901 g/mol  logS: -5.29919  SlogP: 3.6148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277834  Sterimol/B1: 3.13386  Sterimol/B2: 3.84643  Sterimol/B3: 3.9228
  Sterimol/B4: 6.19835  Sterimol/L: 20.6121 
 
 Surface and Volume Properties
  Accessible surface: 645.14  Positive charged surface: 311.826  Negative charged surface: 333.314  Volume: 344.25
  Hydrophobic surface: 479.575  Hydrophilic surface: 165.565
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.