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


ASINEX-ZINC01327632

 MMsINC code: MMs00235872
Type: Neutral
Formula: C23H27ClN4O4S2
SMILES:   Clc1cc2nc([nH]c2cc1)C1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)c
c2)CC1
InChI:   InChI=1/C23H27ClN4O4S2/c24-18-4-9-21-22(16-18)26-23(25-21)17-10-14-28(15-11-17)34(31,32)20-7-5-19(6-8-20)33(29,30)27-12-2-1-3-13-27/h4-9,16-17H,1-3,10-15H2,(H,25,26)

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)=34.7556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.078 g/mol  logS: -5.20827  SlogP: 3.9592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700439  Sterimol/B1: 2.47428  Sterimol/B2: 4.87986  Sterimol/B3: 5.61998
  Sterimol/B4: 7.44823  Sterimol/L: 20.5929 
 
 Surface and Volume Properties
  Accessible surface: 758.013  Positive charged surface: 434.031  Negative charged surface: 323.982  Volume: 452.25
  Hydrophobic surface: 610.765  Hydrophilic surface: 147.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.