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


ASINEX-ZINC00780746

 MMsINC code: MMs00160547
Type: Neutral
Formula: C17H23ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)N(CC(=O)N2CCC(CC2)C(OCC)=O)C)cc1
InChI:   InChI=1/C17H23ClN2O5S/c1-3-25-17(22)13-8-10-20(11-9-13)16(21)12-19(2)26(23,24)15-6-4-14(18)5-7-15/h4-7,13H,3,8-12H2,1-2H3

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)=46.7789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.899 g/mol  logS: -3.14355  SlogP: 1.7622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09278  Sterimol/B1: 3.33485  Sterimol/B2: 5.15267  Sterimol/B3: 5.61012
  Sterimol/B4: 6.78063  Sterimol/L: 17.1755 
 
 Surface and Volume Properties
  Accessible surface: 628.821  Positive charged surface: 393.355  Negative charged surface: 235.466  Volume: 356.875
  Hydrophobic surface: 501.074  Hydrophilic surface: 127.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.