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


PUBCHEM-ZINC06601244

 MMsINC code: MMs03816266
Type: Neutral
Formula: C22H30N4O8S2
SMILES:   S(=O)(=O)(NNC(=O)CCCCC(=O)NNS(=O)(=O)c1ccc(OCC)cc1)c1ccc(OCC
)cc1
InChI:   InChI=1/C22H30N4O8S2/c1-3-33-17-9-13-19(14-10-17)35(29,30)25-23-21(27)7-5-6-8-22(28)24-26-36(31,32)20-15-11-18(12-16-20)34-4-2/h9-16,25-26H,3-8H2,1-2H3,(H,23,27)(H,24,28)

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)=141.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.634 g/mol  logS: -4.912  SlogP: 1.3636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184314  Sterimol/B1: 2.9209  Sterimol/B2: 3.39825  Sterimol/B3: 3.68506
  Sterimol/B4: 9.29093  Sterimol/L: 26.7196 
 
 Surface and Volume Properties
  Accessible surface: 895.211  Positive charged surface: 536.132  Negative charged surface: 359.079  Volume: 470.5
  Hydrophobic surface: 575.811  Hydrophilic surface: 319.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.