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


PUBCHEM-ZINC00515344

 MMsINC code: MMs02698158
Type: Neutral
Formula: C15H13NO4S
SMILES:   S(CCC(Oc1ccccc1)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H13NO4S/c17-15(20-13-4-2-1-3-5-13)10-11-21-14-8-6-12(7-9-14)16(18)19/h1-9H,10-11H2

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)=75.3154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.338 g/mol  logS: -5.21893  SlogP: 3.6826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335129  Sterimol/B1: 3.4191  Sterimol/B2: 3.46788  Sterimol/B3: 3.48976
  Sterimol/B4: 5.50531  Sterimol/L: 18.1849 
 
 Surface and Volume Properties
  Accessible surface: 547.137  Positive charged surface: 254.998  Negative charged surface: 292.139  Volume: 270.25
  Hydrophobic surface: 397.065  Hydrophilic surface: 150.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.