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


PHARMEK-ZINC01847792

 MMsINC code: MMs02623057
Type: Neutral
Formula: C18H17FN2O2S
SMILES:   S\1c2cc(F)ccc2N/C/1=N/C(=O)c1ccc(OCCCC)cc1
InChI:   InChI=1/C18H17FN2O2S/c1-2-3-10-23-14-7-4-12(5-8-14)17(22)21-18-20-15-9-6-13(19)11-16(15)24-18/h4-9,11H,2-3,10H2,1H3,(H,20,21,22)

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)=69.5416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.41 g/mol  logS: -5.857  SlogP: 4.7186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00477445  Sterimol/B1: 2.37539  Sterimol/B2: 2.3754  Sterimol/B3: 3.36165
  Sterimol/B4: 5.8334  Sterimol/L: 21.6271 
 
 Surface and Volume Properties
  Accessible surface: 614.015  Positive charged surface: 364.382  Negative charged surface: 249.633  Volume: 319.625
  Hydrophobic surface: 481.07  Hydrophilic surface: 132.945
 
 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.