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


ENAMINE-ZINC01386992

 MMsINC code: MMs01239791
Type: Neutral
Formula: C13H9NO4S
SMILES:   S(c1ccc(cc1[N+](=O)[O-])C(O)=O)c1ccccc1
InChI:   InChI=1/C13H9NO4S/c15-13(16)9-6-7-12(11(8-9)14(17)18)19-10-4-2-1-3-5-10/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)=76.2686 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: 0.0885098  Sterimol/B1: 3.60668  Sterimol/B2: 3.73138  Sterimol/B3: 3.75355
  Sterimol/B4: 6.481  Sterimol/L: 13.4224 
 
 Surface and Volume Properties
  Accessible surface: 461.885  Positive charged surface: 212.737  Negative charged surface: 249.148  Volume: 232.75
  Hydrophobic surface: 269.064  Hydrophilic surface: 192.821
 
 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


MMs01239792
ENAMINE-ZINC01386992