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


CHEMDIV-ZINC06819159

 MMsINC code: MMs01042668
Type: Neutral
Formula: C20H18FN3O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)Nc1ccccc1F
InChI:   InChI=1/C20H18FN3O3S/c1-23-13-15(12-19(23)20(25)22-17-8-4-3-7-16(17)21)28(26,27)24-11-10-14-6-2-5-9-18(14)24/h2-9,12-13H,10-11H2,1H3,(H,22,25)

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)=93.2887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.446 g/mol  logS: -4.06129  SlogP: 3.52707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714177  Sterimol/B1: 2.08924  Sterimol/B2: 3.84758  Sterimol/B3: 4.64345
  Sterimol/B4: 8.13545  Sterimol/L: 18.3451 
 
 Surface and Volume Properties
  Accessible surface: 630.683  Positive charged surface: 360.366  Negative charged surface: 270.317  Volume: 351.75
  Hydrophobic surface: 527.134  Hydrophilic surface: 103.549
 
 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.