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


IFLAB-ZINC04276373

 MMsINC code: MMs02034923
Type: Neutral
Formula: C24H25N3OS
SMILES:   S(CC(=O)Nc1ccc(cc1C)C)c1nc(nc2c1CCCC2)-c1ccccc1
InChI:   InChI=1/C24H25N3OS/c1-16-12-13-20(17(2)14-16)25-22(28)15-29-24-19-10-6-7-11-21(19)26-23(27-24)18-8-4-3-5-9-18/h3-5,8-9,12-14H,6-7,10-11,15H2,1-2H3,(H,25,28)

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)=86.0689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.55 g/mol  logS: -8.02569  SlogP: 5.36998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189275  Sterimol/B1: 2.83296  Sterimol/B2: 3.3422  Sterimol/B3: 5.38926
  Sterimol/B4: 8.82369  Sterimol/L: 18.4478 
 
 Surface and Volume Properties
  Accessible surface: 711.833  Positive charged surface: 442.467  Negative charged surface: 263.969  Volume: 398.625
  Hydrophobic surface: 630.607  Hydrophilic surface: 81.226
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.