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


NIH-ZINC00074681

MMsINC code: MMs02520159

Type: Neutral
Formula: C14H10F3NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(O)=O)c1ccccc1C(F)(F)F
InChI:   InChI=1/C14H10F3NO4S/c15-14(16,17)10-6-2-4-8-12(10)23(21,22)18-11-7-3-1-5-9(11)13(19)20/h1-8,18H,(H,19,20)

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)=66.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.297 g/mol  logS: -4.07267  SlogP: 3.5159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130004  Sterimol/B1: 2.40315  Sterimol/B2: 2.9172  Sterimol/B3: 5.03435
  Sterimol/B4: 7.06567  Sterimol/L: 12.9231 
 
 Surface and Volume Properties
  Accessible surface: 477.027  Positive charged surface: 200.957  Negative charged surface: 276.07  Volume: 260.875
  Hydrophobic surface: 257.76  Hydrophilic surface: 219.267
 
 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


MMs02520160
NIH-ZINC00074681