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


KEYORGANICS-ZINC01388655

 MMsINC code: MMs02098098
Type: Neutral
Formula: C18H15F6NO4S
SMILES:   S(=O)(=O)(CC(O)(C(=O)Nc1cc(ccc1)C(F)(F)F)C)c1cc(ccc1)C(F)(F)
F
InChI:   InChI=1/C18H15F6NO4S/c1-16(27,15(26)25-13-6-2-4-11(8-13)17(19,20)21)10-30(28,29)14-7-3-5-12(9-14)18(22,23)24/h2-9,27H,10H2,1H3,(H,25,26)/t16-/m1/s1

Download   format file 
Drug Similarity  |  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)=111.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.375 g/mol  logS: -5.75977  SlogP: 4.5106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915264  Sterimol/B1: 1.97802  Sterimol/B2: 3.43016  Sterimol/B3: 5.97872
  Sterimol/B4: 7.0728  Sterimol/L: 18.4199 
 
 Surface and Volume Properties
  Accessible surface: 640.664  Positive charged surface: 231.031  Negative charged surface: 409.632  Volume: 342.25
  Hydrophobic surface: 313.217  Hydrophilic surface: 327.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.