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


PUBCHEM-ZINC05159159

 MMsINC code: MMs03215086
Type: Neutral
Formula: C9H21N2O4S+
SMILES:   S(O)(=O)(=O)CCC[N+](CCOC(=N)C)(C)C
InChI:   InChI=1/C9H20N2O4S/c1-9(10)15-7-6-11(2,3)5-4-8-16(12,13)14/h10H,4-8H2,1-3H3/p+1/b10-9+

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)=55.9133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.343 g/mol  logS: -0.19666  SlogP: -0.21123  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0776782  Sterimol/B1: 2.4985  Sterimol/B2: 3.72624  Sterimol/B3: 4.31662
  Sterimol/B4: 4.36601  Sterimol/L: 15.36 
 
 Surface and Volume Properties
  Accessible surface: 471.611  Positive charged surface: 330.319  Negative charged surface: 141.292  Volume: 233.5
  Hydrophobic surface: 261.285  Hydrophilic surface: 210.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs03215087
PUBCHEM-ZINC05159159