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


ENAMINE-ZINC03268661

 MMsINC code: MMs01341145
Type: Neutral
Formula: C17H17F3N2O4S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)CN1C=C(C=CC1=O)C(F)(F)F
InChI:   InChI=1/C17H17F3N2O4S/c1-4-26-16(25)14-9(2)10(3)27-15(14)21-12(23)8-22-7-11(17(18,19)20)5-6-13(22)24/h5-7H,4,8H2,1-3H3,(H,21,23)

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)=95.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.393 g/mol  logS: -4.82117  SlogP: 3.74464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092276  Sterimol/B1: 2.3999  Sterimol/B2: 3.52714  Sterimol/B3: 5.56796
  Sterimol/B4: 10.0942  Sterimol/L: 15.1726 
 
 Surface and Volume Properties
  Accessible surface: 641.986  Positive charged surface: 316.774  Negative charged surface: 325.212  Volume: 332.75
  Hydrophobic surface: 413.462  Hydrophilic surface: 228.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.