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


CHEMDIV-ZINC00251627

 MMsINC code: MMs00846376
Type: Neutral
Formula: C8H16N2O2S
SMILES:   S(N1CCOCC1)N1CCOCC1
InChI:   InChI=1/C8H16N2O2S/c1-5-11-6-2-9(1)13-10-3-7-12-8-4-10/h1-8H2

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)=45.2657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.294 g/mol  logS: -0.71112  SlogP: 0.214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143848  Sterimol/B1: 2.31643  Sterimol/B2: 3.16813  Sterimol/B3: 4.07655
  Sterimol/B4: 4.46969  Sterimol/L: 12.3291 
 
 Surface and Volume Properties
  Accessible surface: 398.567  Positive charged surface: 370.697  Negative charged surface: 27.8696  Volume: 194.25
  Hydrophobic surface: 370.697  Hydrophilic surface: 27.87
 
 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.