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


PUBCHEM-ZINC05636769

 MMsINC code: MMs03331445
Type: Neutral
Formula: C14H11NO4S
SMILES:   S(c1ccccc1CC(O)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H11NO4S/c16-14(17)9-10-3-1-2-4-13(10)20-12-7-5-11(6-8-12)15(18)19/h1-8H,9H2,(H,16,17)

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)=69.2208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.311 g/mol  logS: -5.05124  SlogP: 3.37307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099855  Sterimol/B1: 2.42144  Sterimol/B2: 3.0124  Sterimol/B3: 4.25045
  Sterimol/B4: 7.26409  Sterimol/L: 14.1484 
 
 Surface and Volume Properties
  Accessible surface: 489.688  Positive charged surface: 227.568  Negative charged surface: 262.12  Volume: 250
  Hydrophobic surface: 298.616  Hydrophilic surface: 191.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03331446
PUBCHEM-ZINC05636769