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


PUBCHEM-ZINC05167462

 MMsINC code: MMs03219700
Type: Neutral
Formula: C11H12N2O5S
SMILES:   S(CC(NC(=O)C)C(O)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H12N2O5S/c1-7(14)12-8(11(15)16)6-19-10-5-3-2-4-9(10)13(17)18/h2-5,8H,6H2,1H3,(H,12,14)(H,15,16)/t8-/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)=74.4223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.292 g/mol  logS: -3.37228  SlogP: 1.2762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560298  Sterimol/B1: 2.45499  Sterimol/B2: 2.98324  Sterimol/B3: 3.80631
  Sterimol/B4: 7.39113  Sterimol/L: 13.6832 
 
 Surface and Volume Properties
  Accessible surface: 487.981  Positive charged surface: 240.45  Negative charged surface: 247.531  Volume: 239.625
  Hydrophobic surface: 270.379  Hydrophilic surface: 217.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03219701
PUBCHEM-ZINC05167462