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


ENAMINE-ZINC03182653

 MMsINC code: MMs01298195
Type: Neutral
Formula: C16H13F6NO3S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)c1ccc(cc1)C
InChI:   InChI=1/C16H13F6NO3S/c1-10-2-8-13(9-3-10)27(25,26)23-12-6-4-11(5-7-12)14(24,15(17,18)19)16(20,21)22/h2-9,23-24H,1H3

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)=87.5669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.338 g/mol  logS: -5.45764  SlogP: 5.25932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109702  Sterimol/B1: 2.29541  Sterimol/B2: 3.5162  Sterimol/B3: 3.75734
  Sterimol/B4: 8.1043  Sterimol/L: 14.4409 
 
 Surface and Volume Properties
  Accessible surface: 550.025  Positive charged surface: 218.384  Negative charged surface: 331.64  Volume: 306.125
  Hydrophobic surface: 276.163  Hydrophilic surface: 273.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.