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


ENAMINE-ZINC03332192

 MMsINC code: MMs01377450
Type: Neutral
Formula: C20H22F3N3O6S2
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)CCNS(=O)(=O)c2cc(ccc2)C(F)(F)
F)cc1
InChI:   InChI=1/C20H22F3N3O6S2/c21-20(22,23)15-2-1-3-18(14-15)33(28,29)24-9-8-19(27)25-16-4-6-17(7-5-16)34(30,31)26-10-12-32-13-11-26/h1-7,14,24H,8-13H2,(H,25,27)

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)=75.9806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.537 g/mol  logS: -4.3628  SlogP: 2.3449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491438  Sterimol/B1: 2.45404  Sterimol/B2: 4.35423  Sterimol/B3: 4.82072
  Sterimol/B4: 6.87101  Sterimol/L: 22.2885 
 
 Surface and Volume Properties
  Accessible surface: 751.866  Positive charged surface: 395.892  Negative charged surface: 355.975  Volume: 412.125
  Hydrophobic surface: 457.055  Hydrophilic surface: 294.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.