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


IFLAB-ZINC04077600

 MMsINC code: MMs02013344
Type: Neutral
Formula: C23H14FN3OS
SMILES:   s1c2cc(F)ccc2nc1NC(=O)c1cc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C23H14FN3OS/c24-15-10-11-19-21(12-15)29-23(26-19)27-22(28)17-13-20(14-6-2-1-3-7-14)25-18-9-5-4-8-16(17)18/h1-13H,(H,26,27,28)

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)=104.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.449 g/mol  logS: -7.92042  SlogP: 5.9029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000324336  Sterimol/B1: 2.25662  Sterimol/B2: 2.28462  Sterimol/B3: 2.43383
  Sterimol/B4: 10.9058  Sterimol/L: 18.635 
 
 Surface and Volume Properties
  Accessible surface: 643.827  Positive charged surface: 304.153  Negative charged surface: 328.603  Volume: 357.375
  Hydrophobic surface: 557.123  Hydrophilic surface: 86.704
 
 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.