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


MAYBRIDGE-ZINC01044613

 MMsINC code: MMs02155640
Type: Neutral
Formula: C21H21F3N4O2S3
SMILES:   s1cccc1-c1n(nc(c1)C(F)(F)F)-c1ccc(S(=O)(=O)\N=C(/SC)\N2CCCCC
2)cc1
InChI:   InChI=1/C21H21F3N4O2S3/c1-31-20(27-11-3-2-4-12-27)26-33(29,30)16-9-7-15(8-10-16)28-17(18-6-5-13-32-18)14-19(25-28)21(22,23)24/h5-10,13-14H,2-4,11-12H2,1H3/b26-20+

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)=110.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.617 g/mol  logS: -6.98194  SlogP: 5.8247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624102  Sterimol/B1: 2.21886  Sterimol/B2: 2.48694  Sterimol/B3: 6.1712
  Sterimol/B4: 9.52951  Sterimol/L: 19.2144 
 
 Surface and Volume Properties
  Accessible surface: 732.957  Positive charged surface: 357.011  Negative charged surface: 375.945  Volume: 421.75
  Hydrophobic surface: 533.686  Hydrophilic surface: 199.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.