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


ASINEX-ZINC00825798

 MMsINC code: MMs00182888
Type: Neutral
Formula: C20H27ClN2O6S3
SMILES:   Clc1ccc(S(=O)(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2)cc1S(=O)(=O)N(CC
)CC
InChI:   InChI=1/C20H27ClN2O6S3/c1-5-22(6-2)31(26,27)18-11-9-10-16(14-18)30(24,25)17-12-13-19(21)20(15-17)32(28,29)23(7-3)8-4/h9-15H,5-8H2,1-4H3

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)=45.0574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.095 g/mol  logS: -5.21968  SlogP: 3.2338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882073  Sterimol/B1: 2.45291  Sterimol/B2: 4.55753  Sterimol/B3: 6.34695
  Sterimol/B4: 7.07962  Sterimol/L: 17.9802 
 
 Surface and Volume Properties
  Accessible surface: 714.234  Positive charged surface: 366.298  Negative charged surface: 347.936  Volume: 442
  Hydrophobic surface: 491.54  Hydrophilic surface: 222.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.