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


PUBCHEM-ZINC05885496

 MMsINC code: MMs03428718
Type: Neutral
Formula: C16H19FN2OS
SMILES:   S(C(CC)C)C=1NC(=O)C(C)=C(N=1)Cc1cc(F)ccc1
InChI:   InChI=1/C16H19FN2OS/c1-4-10(2)21-16-18-14(11(3)15(20)19-16)9-12-6-5-7-13(17)8-12/h5-8,10H,4,9H2,1-3H3,(H,18,19,20)/t10-/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)=30.1651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.405 g/mol  logS: -5.01073  SlogP: 3.65967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142158  Sterimol/B1: 2.20914  Sterimol/B2: 4.62349  Sterimol/B3: 5.13893
  Sterimol/B4: 6.74161  Sterimol/L: 13.6183 
 
 Surface and Volume Properties
  Accessible surface: 524.292  Positive charged surface: 304.928  Negative charged surface: 219.364  Volume: 291.75
  Hydrophobic surface: 381.617  Hydrophilic surface: 142.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.