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


MAYBRIDGE-ZINC04333145

 MMsINC code: MMs02167461
Type: Tautomer
Formula: C20H20F3N3S
SMILES:   s1c2c(cccc2)c(C)c1CN1CCN(CC1)c1ncc(cc1)C(F)(F)F
InChI:   InChI=1/C20H20F3N3S/c1-14-16-4-2-3-5-17(16)27-18(14)13-25-8-10-26(11-9-25)19-7-6-15(12-24-19)20(21,22)23/h2-7,12H,8-11,13H2,1H3

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)=132.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.461 g/mol  logS: -5.05041  SlogP: 5.52362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085146  Sterimol/B1: 2.64021  Sterimol/B2: 2.83769  Sterimol/B3: 5.40587
  Sterimol/B4: 6.53132  Sterimol/L: 18.2667 
 
 Surface and Volume Properties
  Accessible surface: 617.262  Positive charged surface: 345.876  Negative charged surface: 266.091  Volume: 347.5
  Hydrophobic surface: 487.541  Hydrophilic surface: 129.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02167460
MAYBRIDGE-ZINC04333145