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


PUBCHEM-ZINC04457396

 MMsINC code: MMs03121972
Type: Neutral
Formula: C21H22F2N2O2S
SMILES:   S1CC(N(C(=O)c2cc(F)ccc2)C1c1ccc(F)cc1)C(=O)NCCCC
InChI:   InChI=1/C21H22F2N2O2S/c1-2-3-11-24-19(26)18-13-28-21(14-7-9-16(22)10-8-14)25(18)20(27)15-5-4-6-17(23)12-15/h4-10,12,18,21H,2-3,11,13H2,1H3,(H,24,26)/t18-,21+/m0/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)=188.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.481 g/mol  logS: -6.0211  SlogP: 4.233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141976  Sterimol/B1: 3.1932  Sterimol/B2: 4.53903  Sterimol/B3: 5.89971
  Sterimol/B4: 6.22098  Sterimol/L: 17.4568 
 
 Surface and Volume Properties
  Accessible surface: 635.049  Positive charged surface: 382.419  Negative charged surface: 252.63  Volume: 364
  Hydrophobic surface: 528.415  Hydrophilic surface: 106.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.