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


CHEMBRIDGE-ZINC04898817

 MMsINC code: MMs00809595
Type: Neutral
Formula: C13H15NO4S
SMILES:   S(c1ccc(cc1[N+](=O)[O-])C(O)=O)C1CCCCC1
InChI:   InChI=1/C13H15NO4S/c15-13(16)9-6-7-12(11(8-9)14(17)18)19-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,15,16)

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)=72.4817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.332 g/mol  logS: -4.63705  SlogP: 3.7178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586112  Sterimol/B1: 2.75616  Sterimol/B2: 3.18597  Sterimol/B3: 3.60365
  Sterimol/B4: 6.62212  Sterimol/L: 14.065 
 
 Surface and Volume Properties
  Accessible surface: 473.972  Positive charged surface: 267.482  Negative charged surface: 206.489  Volume: 248.375
  Hydrophobic surface: 286.76  Hydrophilic surface: 187.212
 
 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


MMs00809596
CHEMBRIDGE-ZINC04898817