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


PUBCHEM-ZINC06036926

 MMsINC code: MMs03506886
Type: Neutral
Formula: C8H16N2O5S
SMILES:   S1CCN(N=O)C1C(O)C(O)C(O)C(O)C
InChI:   InChI=1/C8H16N2O5S/c1-4(11)5(12)6(13)7(14)8-10(9-15)2-3-16-8/h4-8,11-14H,2-3H2,1H3/t4-,5+,6+,7+,8-/m1/s1

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)=79.7372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.291 g/mol  logS: -0.32933  SlogP: -1.4938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105041  Sterimol/B1: 2.89827  Sterimol/B2: 3.96516  Sterimol/B3: 4.07415
  Sterimol/B4: 4.09204  Sterimol/L: 13.2394 
 
 Surface and Volume Properties
  Accessible surface: 435.353  Positive charged surface: 274.632  Negative charged surface: 160.721  Volume: 215.375
  Hydrophobic surface: 256.614  Hydrophilic surface: 178.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.