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


ENAMINE-ZINC04839772

 MMsINC code: MMs01556742
Type: Neutral
Formula: C18H19FN2O3S
SMILES:   s1c(ccc1C)C(OCC(=O)N1CCN(CC1)c1ccc(F)cc1)=O
InChI:   InChI=1/C18H19FN2O3S/c1-13-2-7-16(25-13)18(23)24-12-17(22)21-10-8-20(9-11-21)15-5-3-14(19)4-6-15/h2-7H,8-12H2,1H3

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)=135.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.425 g/mol  logS: -4.11882  SlogP: 2.70122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383721  Sterimol/B1: 2.52701  Sterimol/B2: 2.89688  Sterimol/B3: 4.65198
  Sterimol/B4: 5.44919  Sterimol/L: 20.648 
 
 Surface and Volume Properties
  Accessible surface: 616.775  Positive charged surface: 355.58  Negative charged surface: 261.195  Volume: 325.25
  Hydrophobic surface: 531.85  Hydrophilic surface: 84.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.