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


PUBCHEM-ZINC02038897

 MMsINC code: MMs02862509
Type: Neutral
Formula: C14H14NO4PS
SMILES:   S=P(Oc1ccc([N+](=O)[O-])cc1)(OCC)c1ccccc1
InChI:   InChI=1/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3/t20-/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)=87.4728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.309 g/mol  logS: -5.50804  SlogP: 3.6451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107017  Sterimol/B1: 2.53887  Sterimol/B2: 3.05483  Sterimol/B3: 4.38469
  Sterimol/B4: 8.30082  Sterimol/L: 15.0311 
 
 Surface and Volume Properties
  Accessible surface: 524.557  Positive charged surface: 249.471  Negative charged surface: 275.087  Volume: 282.625
  Hydrophobic surface: 359.905  Hydrophilic surface: 164.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.