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


PUBCHEM-ZINC05326271

 MMsINC code: MMs03240423
Type: Neutral
Formula: C12H16N2O7S
SMILES:   S(=O)(=O)(NC(C(O)c1ccc([N+](=O)[O-])cc1)C(OCC)=O)C
InChI:   InChI=1/C12H16N2O7S/c1-3-21-12(16)10(13-22(2,19)20)11(15)8-4-6-9(7-5-8)14(17)18/h4-7,10-11,13,15H,3H2,1-2H3/t10-,11-/m0/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)=88.0464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.333 g/mol  logS: -2.48997  SlogP: 0.2046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133783  Sterimol/B1: 2.72255  Sterimol/B2: 2.90174  Sterimol/B3: 4.60715
  Sterimol/B4: 6.28539  Sterimol/L: 15.9727 
 
 Surface and Volume Properties
  Accessible surface: 521.076  Positive charged surface: 276.627  Negative charged surface: 244.449  Volume: 271
  Hydrophobic surface: 299.507  Hydrophilic surface: 221.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.