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


IBS-ZINC04357275

 MMsINC code: MMs01885554
Type: Neutral
Formula: C20H18F3N3OS
SMILES:   S(Cc1cc(ccc1)C(F)(F)F)c1nnc(n1CC=C)-c1ccc(OC)cc1
InChI:   InChI=1/C20H18F3N3OS/c1-3-11-26-18(15-7-9-17(27-2)10-8-15)24-25-19(26)28-13-14-5-4-6-16(12-14)20(21,22)23/h3-10,12H,1,11,13H2,2H3

Download   format file 
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)=99.7087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.444 g/mol  logS: -7.55725  SlogP: 6.2951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438177  Sterimol/B1: 2.98264  Sterimol/B2: 4.06226  Sterimol/B3: 4.24368
  Sterimol/B4: 7.1767  Sterimol/L: 20.7801 
 
 Surface and Volume Properties
  Accessible surface: 659.105  Positive charged surface: 340.719  Negative charged surface: 318.386  Volume: 358.875
  Hydrophobic surface: 430.448  Hydrophilic surface: 228.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.