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


PUBCHEM-ZINC00666085

 MMsINC code: MMs02723446
Type: Neutral
Formula: C22H30N2O5S
SMILES:   S(=O)(=O)(NC(C)C)c1ccc(cc1)CCC(=O)NCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H30N2O5S/c1-16(2)24-30(26,27)19-9-5-17(6-10-19)8-12-22(25)23-14-13-18-7-11-20(28-3)21(15-18)29-4/h5-7,9-11,15-16,24H,8,12-14H2,1-4H3,(H,23,25)

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)=62.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.557 g/mol  logS: -3.89693  SlogP: 2.68194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278238  Sterimol/B1: 2.88786  Sterimol/B2: 4.8323  Sterimol/B3: 5.06382
  Sterimol/B4: 5.07958  Sterimol/L: 24.4427 
 
 Surface and Volume Properties
  Accessible surface: 762.086  Positive charged surface: 532.311  Negative charged surface: 229.774  Volume: 417.375
  Hydrophobic surface: 577.431  Hydrophilic surface: 184.655
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.