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


PUBCHEM-ZINC02913836

 MMsINC code: MMs02958475
Type: Ionized
Formula: C15H12FN2O6S-
SMILES:   S(=O)(=O)(NC(CC(=O)[O-])c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H13FN2O6S/c16-11-3-1-10(2-4-11)14(9-15(19)20)17-25(23,24)13-7-5-12(6-8-13)18(21)22/h1-8,14,17H,9H2,(H,19,20)/p-1/t14-/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)=22.9798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.333 g/mol  logS: -4.21418  SlogP: 0.989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169001  Sterimol/B1: 3.95182  Sterimol/B2: 4.58156  Sterimol/B3: 4.66663
  Sterimol/B4: 6.63485  Sterimol/L: 14.1524 
 
 Surface and Volume Properties
  Accessible surface: 538.564  Positive charged surface: 198.985  Negative charged surface: 339.58  Volume: 294.125
  Hydrophobic surface: 296.353  Hydrophilic surface: 242.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02958474
PUBCHEM-ZINC02913836