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


ENAMINE-ZINC02625163

 MMsINC code: MMs01258199
Type: Neutral
Formula: C15H19F3N2O5S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(OCC(=O)N)=O)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C15H19F3N2O5S/c1-9(2)6-12(14(22)25-8-13(19)21)20-26(23,24)11-5-3-4-10(7-11)15(16,17)18/h3-5,7,9,12,20H,6,8H2,1-2H3,(H2,19,21)/t12-/m0/s1

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)=55.1627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.386 g/mol  logS: -4.52556  SlogP: 1.7384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285034  Sterimol/B1: 2.96407  Sterimol/B2: 3.54824  Sterimol/B3: 6.62289
  Sterimol/B4: 7.24122  Sterimol/L: 13.0348 
 
 Surface and Volume Properties
  Accessible surface: 591.661  Positive charged surface: 297.235  Negative charged surface: 294.426  Volume: 321.875
  Hydrophobic surface: 257.035  Hydrophilic surface: 334.626
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.