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


PUBCHEM-ZINC06101619

 MMsINC code: MMs03543560
Type: Neutral
Formula: C24H19N5O2S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1Nc1cc3c(nccc3)cc1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C24H19N5O2S/c1-16-8-11-19(12-9-16)32(30,31)29-24-23(27-21-6-2-3-7-22(21)28-24)26-18-10-13-20-17(15-18)5-4-14-25-20/h2-15H,1H3,(H,26,27)(H,28,29)

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)=121.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.515 g/mol  logS: -5.65122  SlogP: 5.03082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149894  Sterimol/B1: 2.35031  Sterimol/B2: 5.05754  Sterimol/B3: 6.84343
  Sterimol/B4: 7.63446  Sterimol/L: 18.1492 
 
 Surface and Volume Properties
  Accessible surface: 687.923  Positive charged surface: 376.863  Negative charged surface: 304.836  Volume: 399.125
  Hydrophobic surface: 547.832  Hydrophilic surface: 140.091
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.