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


PUBCHEM-ZINC03650499

 MMsINC code: MMs03033864
Type: Neutral
Formula: C21H24N4O6S2
SMILES:   s1c2N=CN(CC(=O)Nc3ccccc3OCC)C(=O)c2c(S(=O)(=O)N2CCOCC2)c1C
InChI:   InChI=1/C21H24N4O6S2/c1-3-31-16-7-5-4-6-15(16)23-17(26)12-24-13-22-20-18(21(24)27)19(14(2)32-20)33(28,29)25-8-10-30-11-9-25/h4-7,13H,3,8-12H2,1-2H3,(H,23,26)

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)=113.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.577 g/mol  logS: -4.8392  SlogP: 2.23042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947003  Sterimol/B1: 3.05759  Sterimol/B2: 3.85891  Sterimol/B3: 6.65145
  Sterimol/B4: 7.51112  Sterimol/L: 19.1514 
 
 Surface and Volume Properties
  Accessible surface: 728.375  Positive charged surface: 479.527  Negative charged surface: 248.848  Volume: 421.625
  Hydrophobic surface: 563.901  Hydrophilic surface: 164.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.