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


ANALYTICONDISCOVERY-ZINC03839604

 MMsINC code: MMs00026681
Type: Neutral
Formula: C16H19FN2O2S
SMILES:   S(Cc1ccc(F)cc1)C1C2N(CC1)C(=O)C(NC2=O)(C)C
InChI:   InChI=1/C16H19FN2O2S/c1-16(2)15(21)19-8-7-12(13(19)14(20)18-16)22-9-10-3-5-11(17)6-4-10/h3-6,12-13H,7-9H2,1-2H3,(H,18,20)/t12-,13-/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)=100.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.404 g/mol  logS: -4.03832  SlogP: 2.2032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659664  Sterimol/B1: 2.80505  Sterimol/B2: 3.13997  Sterimol/B3: 4.14794
  Sterimol/B4: 5.36411  Sterimol/L: 16.934 
 
 Surface and Volume Properties
  Accessible surface: 543.794  Positive charged surface: 331.132  Negative charged surface: 212.662  Volume: 294.875
  Hydrophobic surface: 399.952  Hydrophilic surface: 143.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.