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


ASINEX-ZINC00800660

 MMsINC code: MMs00169992
Type: Neutral
Formula: C18H26N2O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(OCC(=O)N2CCCCCC2)cc1
InChI:   InChI=1/C18H26N2O4S/c21-18(19-11-3-1-2-4-12-19)15-24-16-7-9-17(10-8-16)25(22,23)20-13-5-6-14-20/h7-10H,1-6,11-15H2

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)=61.3079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.482 g/mol  logS: -2.9237  SlogP: 2.2525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701985  Sterimol/B1: 2.15281  Sterimol/B2: 3.18128  Sterimol/B3: 5.07561
  Sterimol/B4: 7.06584  Sterimol/L: 17.085 
 
 Surface and Volume Properties
  Accessible surface: 621.515  Positive charged surface: 431.811  Negative charged surface: 189.704  Volume: 345.125
  Hydrophobic surface: 526.723  Hydrophilic surface: 94.792
 
 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.