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


ENAMINE-ZINC03453024

 MMsINC code: MMs01451940
Type: Neutral
Formula: C19H19F3N2O5S2
SMILES:   S(=O)(=O)(N1CCN(S(=O)(=O)\C=C\c2ccccc2)CC1)c1ccc(OC(F)(F)F)c
c1
InChI:   InChI=1/C19H19F3N2O5S2/c20-19(21,22)29-17-6-8-18(9-7-17)31(27,28)24-13-11-23(12-14-24)30(25,26)15-10-16-4-2-1-3-5-16/h1-10,15H,11-14H2/b15-10+

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)=83.4894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.496 g/mol  logS: -4.56112  SlogP: 3.3121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041451  Sterimol/B1: 3.60814  Sterimol/B2: 3.67543  Sterimol/B3: 4.36851
  Sterimol/B4: 5.01187  Sterimol/L: 22.2632 
 
 Surface and Volume Properties
  Accessible surface: 693.117  Positive charged surface: 317.206  Negative charged surface: 375.911  Volume: 380.625
  Hydrophobic surface: 464.167  Hydrophilic surface: 228.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: no related molecules available.