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


MAYBRIDGE-ZINC04334712

 MMsINC code: MMs02167804
Type: Neutral
Formula: C24H20FN3OS
SMILES:   s1c(C(=O)c2ccc(F)cc2)c(nc1Nc1ccc(N(C)C)cc1)-c1ccccc1
InChI:   InChI=1/C24H20FN3OS/c1-28(2)20-14-12-19(13-15-20)26-24-27-21(16-6-4-3-5-7-16)23(30-24)22(29)17-8-10-18(25)11-9-17/h3-15H,1-2H3,(H,26,27)

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)=129.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.508 g/mol  logS: -7.31987  SlogP: 5.9898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591514  Sterimol/B1: 3.78861  Sterimol/B2: 4.56729  Sterimol/B3: 4.59181
  Sterimol/B4: 6.76957  Sterimol/L: 18.3542 
 
 Surface and Volume Properties
  Accessible surface: 685.14  Positive charged surface: 407.387  Negative charged surface: 277.752  Volume: 390.375
  Hydrophobic surface: 618.687  Hydrophilic surface: 66.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.