Molecule

ID:132305

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈N₂O₃S₃
Molecular Mass
452.65362
Exact Mass
452.12620577
Charge
0
InChI
InChI=1S/C20H24N2S2.CH4O3S/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20;1-5(2,3)4/h3-8,14,18H,9-13H2,1-2H3;1H3,(H,2,3,4)
InChIKey
CZMDZGZYKOGLJY-UHFFFAOYSA-N
Canonic Smiles
CS(=O)(=O)O.CSc1ccc2c(c1)C(Cc1c(S2)cccc1)N1CCN(CC1)C
Isomeric Smiles
CN1CCN(CC1)C1Cc2ccccc2Sc2c1cc(cc2)SC.CS(=O)(=O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9840964
LogD (pH = 7.4)
3.7579117
Log P
4.6783843
Molar Refractivity
109.0736
Polarizability
42.299477
Polar Surface Area
6.48
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation