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


PUBCHEM-ZINC02990920

 MMsINC code: MMs02976114
Type: Neutral
Formula: C13H18N2O6S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(OC)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H18N2O6S/c1-9(2)8-10(13(16)21-3)14-22(19,20)12-7-5-4-6-11(12)15(17)18/h4-7,9-10,14H,8H2,1-3H3/t10-/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)=56.2392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.361 g/mol  logS: -3.98068  SlogP: 1.4608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21115  Sterimol/B1: 4.44681  Sterimol/B2: 4.55438  Sterimol/B3: 4.77211
  Sterimol/B4: 6.08955  Sterimol/L: 13.7476 
 
 Surface and Volume Properties
  Accessible surface: 508.649  Positive charged surface: 302.432  Negative charged surface: 206.217  Volume: 282.75
  Hydrophobic surface: 346.342  Hydrophilic surface: 162.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.