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


ASINEX-ZINC04502913

 MMsINC code: MMs00344594
Type: Neutral
Formula: C19H28N2O6S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCC(CC1)C(OCC)=O)C)c1ccc(OCC)cc1
InChI:   InChI=1/C19H28N2O6S/c1-4-26-16-6-8-17(9-7-16)28(24,25)20(3)14-18(22)21-12-10-15(11-13-21)19(23)27-5-2/h6-9,15H,4-5,10-14H2,1-3H3

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)=57.5339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.507 g/mol  logS: -2.78685  SlogP: 1.5075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757681  Sterimol/B1: 2.06287  Sterimol/B2: 4.01084  Sterimol/B3: 4.88716
  Sterimol/B4: 10.5961  Sterimol/L: 18.8161 
 
 Surface and Volume Properties
  Accessible surface: 687.302  Positive charged surface: 493.825  Negative charged surface: 193.477  Volume: 381
  Hydrophobic surface: 529.63  Hydrophilic surface: 157.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.