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


ASINEX-ZINC00893976

 MMsINC code: MMs00210750
Type: Neutral
Formula: C18H20N2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccccc1)c1cc2OCCOc2cc1
InChI:   InChI=1/C18H20N2O4S/c21-25(22,16-6-7-17-18(14-16)24-13-12-23-17)20-10-8-19(9-11-20)15-4-2-1-3-5-15/h1-7,14H,8-13H2

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)=140.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.434 g/mol  logS: -3.41863  SlogP: 1.9687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157018  Sterimol/B1: 2.38826  Sterimol/B2: 4.03498  Sterimol/B3: 4.39858
  Sterimol/B4: 8.60641  Sterimol/L: 14.9037 
 
 Surface and Volume Properties
  Accessible surface: 574.437  Positive charged surface: 376.588  Negative charged surface: 197.85  Volume: 322.625
  Hydrophobic surface: 484.266  Hydrophilic surface: 90.171
 
 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.