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


PUBCHEM-ZINC01895770

 MMsINC code: MMs02828879
Type: Neutral
Formula: C24H25N5OS2
SMILES:   s1c(-c2nc(sc2)Nc2ccc(N(CC)CC)cc2)c(nc1NC(=O)c1ccccc1)C
InChI:   InChI=1/C24H25N5OS2/c1-4-29(5-2)19-13-11-18(12-14-19)26-23-27-20(15-31-23)21-16(3)25-24(32-21)28-22(30)17-9-7-6-8-10-17/h6-15H,4-5H2,1-3H3,(H,26,27)(H,25,28,30)

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)=117.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.63 g/mol  logS: -7.17713  SlogP: 6.41712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00788705  Sterimol/B1: 2.61567  Sterimol/B2: 3.00702  Sterimol/B3: 3.33865
  Sterimol/B4: 6.64179  Sterimol/L: 25.181 
 
 Surface and Volume Properties
  Accessible surface: 772.674  Positive charged surface: 455.158  Negative charged surface: 317.516  Volume: 437.375
  Hydrophobic surface: 613.383  Hydrophilic surface: 159.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.