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


PUBCHEM-ZINC01151012

MMsINC code: MMs02779875

Type: Neutral
Formula: C23H21F3N2O3S2
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1ccc(NC(=O)CSCc2ccccc2C)cc1
InChI:   InChI=1/C23H21F3N2O3S2/c1-16-5-2-3-6-17(16)14-32-15-22(29)27-19-9-11-21(12-10-19)33(30,31)28-20-8-4-7-18(13-20)23(24,25)26/h2-13,28H,14-15H2,1H3,(H,27,29)

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)=115.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.558 g/mol  logS: -7.53906  SlogP: 6.26442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546689  Sterimol/B1: 2.30788  Sterimol/B2: 4.07736  Sterimol/B3: 5.75148
  Sterimol/B4: 6.35003  Sterimol/L: 21.0228 
 
 Surface and Volume Properties
  Accessible surface: 753.347  Positive charged surface: 366.015  Negative charged surface: 387.332  Volume: 419.875
  Hydrophobic surface: 495.784  Hydrophilic surface: 257.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.