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


BACHEM-ZINC01564872

 MMsINC code: MMs00482183
Type: Ionized
Formula: C15H13N2O4S-
SMILES:   S(NC(Cc1ccccc1)C(=O)[O-])c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H14N2O4S/c18-15(19)12(10-11-6-2-1-3-7-11)16-22-14-9-5-4-8-13(14)17(20)21/h1-9,12,16H,10H2,(H,18,19)/p-1/t12-/m0/s1

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)=78.6266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.345 g/mol  logS: -4.97946  SlogP: 1.55267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916556  Sterimol/B1: 2.52512  Sterimol/B2: 3.17382  Sterimol/B3: 3.57849
  Sterimol/B4: 8.76928  Sterimol/L: 12.6871 
 
 Surface and Volume Properties
  Accessible surface: 517.049  Positive charged surface: 218.885  Negative charged surface: 298.164  Volume: 280.375
  Hydrophobic surface: 353.891  Hydrophilic surface: 163.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs00482182
BACHEM-ZINC01564872