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


NIH-ZINC03045419

 MMsINC code: MMs02525666
Type: Ionized
Formula: C17H13FNO5S-
SMILES:   S(=O)(=O)(NCc1ccc(F)cc1)c1cc2c(oc(C(=O)[O-])c2C)cc1
InChI:   InChI=1/C17H14FNO5S/c1-10-14-8-13(6-7-15(14)24-16(10)17(20)21)25(22,23)19-9-11-2-4-12(18)5-3-11/h2-8,19H,9H2,1H3,(H,20,21)/p-1

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)=22.1732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.357 g/mol  logS: -5.27431  SlogP: 1.98872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111703  Sterimol/B1: 2.8921  Sterimol/B2: 3.23423  Sterimol/B3: 5.56233
  Sterimol/B4: 7.05862  Sterimol/L: 15.9644 
 
 Surface and Volume Properties
  Accessible surface: 573.492  Positive charged surface: 249.888  Negative charged surface: 319.532  Volume: 302.5
  Hydrophobic surface: 390.144  Hydrophilic surface: 183.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs02525665
NIH-ZINC03045419