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


NIH-ZINC03045419

 MMsINC code: MMs02525665
Type: Neutral
Formula: C17H14FNO5S
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)

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)=27.4172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.365 g/mol  logS: -5.01386  SlogP: 3.32342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935048  Sterimol/B1: 2.95584  Sterimol/B2: 3.46347  Sterimol/B3: 5.59521
  Sterimol/B4: 6.24137  Sterimol/L: 17.4631 
 
 Surface and Volume Properties
  Accessible surface: 575.452  Positive charged surface: 289.713  Negative charged surface: 279.811  Volume: 303
  Hydrophobic surface: 387.17  Hydrophilic surface: 188.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02525666
NIH-ZINC03045419