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


ENAMINE-ZINC03248098

 MMsINC code: MMs01329033
Type: Neutral
Formula: C20H18F2N2O2S
SMILES:   S(CC(=O)C(C)(C)C)C1=Nc2c(cccc2)C(=O)N1c1ccc(F)cc1F
InChI:   InChI=1/C20H18F2N2O2S/c1-20(2,3)17(25)11-27-19-23-15-7-5-4-6-13(15)18(26)24(19)16-9-8-12(21)10-14(16)22/h4-10H,11H2,1-3H3

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)=85.5176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.438 g/mol  logS: -6.49114  SlogP: 4.9611  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0831973  Sterimol/B1: 3.62995  Sterimol/B2: 3.86245  Sterimol/B3: 6.07993
  Sterimol/B4: 8.35305  Sterimol/L: 14.4105 
 
 Surface and Volume Properties
  Accessible surface: 630.176  Positive charged surface: 331.977  Negative charged surface: 298.199  Volume: 344.75
  Hydrophobic surface: 496.923  Hydrophilic surface: 133.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.