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


CHEMDIV-ZINC03051444

 MMsINC code: MMs00908540
Type: Neutral
Formula: C22H21FN2O3S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C(=O)NC(C)c1ccccc1)c1ccc(F)cc1
InChI:   InChI=1/C22H21FN2O3S/c1-16(18-5-3-2-4-6-18)25-22(26)19-9-7-17(8-10-19)15-24-29(27,28)21-13-11-20(23)12-14-21/h2-14,16,24H,15H2,1H3,(H,25,26)/t16-/m1/s1

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)=46.6615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.485 g/mol  logS: -5.52698  SlogP: 4.1571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423084  Sterimol/B1: 2.42911  Sterimol/B2: 3.4169  Sterimol/B3: 5.17938
  Sterimol/B4: 6.5294  Sterimol/L: 20.8407 
 
 Surface and Volume Properties
  Accessible surface: 690.374  Positive charged surface: 342.607  Negative charged surface: 347.767  Volume: 377.375
  Hydrophobic surface: 554.39  Hydrophilic surface: 135.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.