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


MAYBRIDGE-ZINC00136348

 MMsINC code: MMs02138368
Type: Neutral
Formula: C15H13NO4S
SMILES:   S(c1ccccc1CC(OC)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H13NO4S/c1-20-15(17)10-11-6-2-4-8-13(11)21-14-9-5-3-7-12(14)16(18)19/h2-9H,10H2,1H3

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)=93.2134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.338 g/mol  logS: -5.46357  SlogP: 3.46147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.209861  Sterimol/B1: 2.45703  Sterimol/B2: 3.311  Sterimol/B3: 4.38264
  Sterimol/B4: 9.35283  Sterimol/L: 11.987 
 
 Surface and Volume Properties
  Accessible surface: 507.311  Positive charged surface: 279.253  Negative charged surface: 228.058  Volume: 270.125
  Hydrophobic surface: 389.022  Hydrophilic surface: 118.289
 
 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.