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


PUBCHEM-ZINC01020404

 MMsINC code: MMs02758824
Type: Neutral
Formula: C22H23N3O6S2
SMILES:   s1cc(nc1NC(=O)COc1ccccc1OC)-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C22H23N3O6S2/c1-29-19-4-2-3-5-20(19)31-14-21(26)24-22-23-18(15-32-22)16-6-8-17(9-7-16)33(27,28)25-10-12-30-13-11-25/h2-9,15H,10-14H2,1H3,(H,23,24,26)

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)=123.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.573 g/mol  logS: -5.55366  SlogP: 2.8571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184789  Sterimol/B1: 2.72972  Sterimol/B2: 2.88437  Sterimol/B3: 4.81104
  Sterimol/B4: 7.24843  Sterimol/L: 23.4739 
 
 Surface and Volume Properties
  Accessible surface: 774.831  Positive charged surface: 494.138  Negative charged surface: 280.693  Volume: 423.625
  Hydrophobic surface: 620.016  Hydrophilic surface: 154.815
 
 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.