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


IBS-ZINC02434803

 MMsINC code: MMs01863137
Type: Neutral
Formula: C24H24N4O3S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1NCc1ccc(OC)cc1)cccc2)c1cc(C)c(cc1)C
InChI:   InChI=1/C24H24N4O3S/c1-16-8-13-20(14-17(16)2)32(29,30)28-24-23(26-21-6-4-5-7-22(21)27-24)25-15-18-9-11-19(31-3)12-10-18/h4-14H,15H2,1-3H3,(H,25,26)(H,27,28)

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)=110.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.547 g/mol  logS: -5.53102  SlogP: 4.93454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073406  Sterimol/B1: 2.38585  Sterimol/B2: 2.94425  Sterimol/B3: 6.64731
  Sterimol/B4: 10.1038  Sterimol/L: 18.9463 
 
 Surface and Volume Properties
  Accessible surface: 721.967  Positive charged surface: 435.025  Negative charged surface: 286.942  Volume: 414.5
  Hydrophobic surface: 589.801  Hydrophilic surface: 132.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.