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


MAYBRIDGE-ZINC01049009

 MMsINC code: MMs02157783
Type: Neutral
Formula: C9H18N2O6S2
SMILES:   S(=O)(=O)(N1CCOCC1)CS(=O)(=O)N1CCOCC1
InChI:   InChI=1/C9H18N2O6S2/c12-18(13,10-1-5-16-6-2-10)9-19(14,15)11-3-7-17-8-4-11/h1-9H2

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)=25.5731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.383 g/mol  logS: 0.35292  SlogP: -1.7321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118598  Sterimol/B1: 2.32035  Sterimol/B2: 3.60561  Sterimol/B3: 3.85326
  Sterimol/B4: 4.84451  Sterimol/L: 13.07 
 
 Surface and Volume Properties
  Accessible surface: 481.372  Positive charged surface: 358.226  Negative charged surface: 123.147  Volume: 252.375
  Hydrophobic surface: 353.836  Hydrophilic surface: 127.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.