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


PUBCHEM-ZINC06860643

 MMsINC code: MMs03879555
Type: Neutral
Formula: C20H20FN3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)c1onc(n1)-c1cc(ccc1)C)c1ccc(F)cc1
InChI:   InChI=1/C20H20FN3O3S/c1-14-4-2-5-15(12-14)19-22-20(27-23-19)16-6-3-11-24(13-16)28(25,26)18-9-7-17(21)8-10-18/h2,4-5,7-10,12,16H,3,6,11,13H2,1H3/t16-/m1/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)=67.8818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.462 g/mol  logS: -6.1225  SlogP: 3.75242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610601  Sterimol/B1: 4.22979  Sterimol/B2: 4.2767  Sterimol/B3: 4.55852
  Sterimol/B4: 6.33118  Sterimol/L: 17.6415 
 
 Surface and Volume Properties
  Accessible surface: 638.059  Positive charged surface: 346.05  Negative charged surface: 292.008  Volume: 355
  Hydrophobic surface: 538.653  Hydrophilic surface: 99.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.