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


PUBCHEM-ZINC01079793

 MMsINC code: MMs02765822
Type: Neutral
Formula: C22H30N2O5S
SMILES:   S(=O)(=O)(NCC(C)C)c1cc(C)c(OCC(=O)NCCc2ccc(OC)cc2)cc1
InChI:   InChI=1/C22H30N2O5S/c1-16(2)14-24-30(26,27)20-9-10-21(17(3)13-20)29-15-22(25)23-12-11-18-5-7-19(28-4)8-6-18/h5-10,13,16,24H,11-12,14-15H2,1-4H3,(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)=67.5191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.557 g/mol  logS: -4.21678  SlogP: 2.67559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332322  Sterimol/B1: 2.26645  Sterimol/B2: 2.44637  Sterimol/B3: 5.76128
  Sterimol/B4: 8.73366  Sterimol/L: 24.5798 
 
 Surface and Volume Properties
  Accessible surface: 778.073  Positive charged surface: 516.524  Negative charged surface: 261.549  Volume: 416.25
  Hydrophobic surface: 598.745  Hydrophilic surface: 179.328
 
 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.