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


MAYBRIDGE-ZINC00133959

 MMsINC code: MMs02137892
Type: Neutral
Formula: C13H9NO4S
SMILES:   S(c1ccccc1C(O)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H9NO4S/c15-13(16)9-5-1-3-7-11(9)19-12-8-4-2-6-10(12)14(17)18/h1-8H,(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)=93.3725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.284 g/mol  logS: -4.98977  SlogP: 3.4442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172677  Sterimol/B1: 2.59143  Sterimol/B2: 3.77344  Sterimol/B3: 5.14339
  Sterimol/B4: 6.46856  Sterimol/L: 12.8268 
 
 Surface and Volume Properties
  Accessible surface: 447.073  Positive charged surface: 208.38  Negative charged surface: 238.693  Volume: 234.5
  Hydrophobic surface: 281.385  Hydrophilic surface: 165.688
 
 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


MMs02137893
MAYBRIDGE-ZINC00133959