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


ASINEX-ZINC01327442

 MMsINC code: MMs00235829
Type: Neutral
Formula: C18H17ClN2O2S2
SMILES:   Clc1cc(S(=O)(=O)N2CCC(CC2)c2sc3c(n2)cccc3)ccc1
InChI:   InChI=1/C18H17ClN2O2S2/c19-14-4-3-5-15(12-14)25(22,23)21-10-8-13(9-11-21)18-20-16-6-1-2-7-17(16)24-18/h1-7,12-13H,8-11H2

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)=39.7792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.931 g/mol  logS: -4.80597  SlogP: 4.518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107044  Sterimol/B1: 3.731  Sterimol/B2: 4.62023  Sterimol/B3: 5.09478
  Sterimol/B4: 5.18519  Sterimol/L: 15.0482 
 
 Surface and Volume Properties
  Accessible surface: 602.063  Positive charged surface: 294.483  Negative charged surface: 307.581  Volume: 336.25
  Hydrophobic surface: 522.001  Hydrophilic surface: 80.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.