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


MAYBRIDGE-ZINC01032424

 MMsINC code: MMs02149798
Type: Neutral
Formula: C20H13F4N3O2S2
SMILES:   s1cccc1-c1n(nc(c1)C(F)(F)F)-c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChI:   InChI=1/C20H13F4N3O2S2/c21-13-3-9-16(10-4-13)31(28,29)26-14-5-7-15(8-6-14)27-17(18-2-1-11-30-18)12-19(25-27)20(22,23)24/h1-12,26H

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)=118.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.467 g/mol  logS: -6.72281  SlogP: 5.871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115801  Sterimol/B1: 3.18811  Sterimol/B2: 3.39964  Sterimol/B3: 5.48196
  Sterimol/B4: 9.34024  Sterimol/L: 14.4771 
 
 Surface and Volume Properties
  Accessible surface: 647.929  Positive charged surface: 248.101  Negative charged surface: 399.828  Volume: 365.625
  Hydrophobic surface: 447.147  Hydrophilic surface: 200.782
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.