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


MAYBRIDGE-ZINC01035171

 MMsINC code: MMs02151197
Type: Neutral
Formula: C18H17F3N4O2S
SMILES:   S(=O)(=O)(N1CCCN(CC1)c1ncc(cc1)C(F)(F)F)c1ccc(cc1)C#N
InChI:   InChI=1/C18H17F3N4O2S/c19-18(20,21)15-4-7-17(23-13-15)24-8-1-9-25(11-10-24)28(26,27)16-5-2-14(12-22)3-6-16/h2-7,13H,1,8-11H2

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)=116.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.42 g/mol  logS: -3.8314  SlogP: 3.18458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214857  Sterimol/B1: 2.8164  Sterimol/B2: 4.9197  Sterimol/B3: 5.73734
  Sterimol/B4: 7.5636  Sterimol/L: 14.2539 
 
 Surface and Volume Properties
  Accessible surface: 574.616  Positive charged surface: 300.804  Negative charged surface: 273.812  Volume: 339.375
  Hydrophobic surface: 322.855  Hydrophilic surface: 251.761
 
 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: 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.