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


PUBCHEM-ZINC05116480

 MMsINC code: MMs03204217
Type: Neutral
Formula: C6H9N3O6S
SMILES:   S(OCCn1c(ncc1[N+](=O)[O-])C)(O)(=O)=O
InChI:   InChI=1/C6H9N3O6S/c1-5-7-4-6(9(10)11)8(5)2-3-15-16(12,13)14/h4H,2-3H2,1H3,(H,12,13,14)

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)=3.87985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.219 g/mol  logS: -1.252  SlogP: -0.38018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108249  Sterimol/B1: 2.03018  Sterimol/B2: 3.03201  Sterimol/B3: 3.27454
  Sterimol/B4: 7.79732  Sterimol/L: 11.7166 
 
 Surface and Volume Properties
  Accessible surface: 407.758  Positive charged surface: 191.815  Negative charged surface: 215.943  Volume: 182.75
  Hydrophobic surface: 179.469  Hydrophilic surface: 228.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03204218
PUBCHEM-ZINC05116480