EcoDrugPlus


Synonyms	SB-050 Sb-756050
Status
Molecule Category	Free-form
UNII	F3EST236LD

Synonyms

SB-050

Sb-756050

Status

Molecule Category

Free-form

UNII

F3EST236LD


InChI Key	GJUFPAZNBPFNRI-UHFFFAOYSA-N
Smiles	COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC
InChI	InChI=1S/C21H28N2O8S2/c1-28-18-8-6-16(14-20(18)30-3)32(24,25)22-10-5-11-23(13-12-22)33(26,27)17-7-9-19(29-2)21(15-17)31-4/h6-9,14-15H,5,10-13H2,1-4H3

InChI Key

GJUFPAZNBPFNRI-UHFFFAOYSA-N

Smiles

COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC

InChI

InChI=1S/C21H28N2O8S2/c1-28-18-8-6-16(14-20(18)30-3)32(24,25)22-10-5-11-23(13-12-22)33(26,27)17-7-9-19(29-2)21(15-17)31-4/h6-9,14-15H,5,10-13H2,1-4H3

Property Name	Value
Molecular Formula	C21H28N2O8S2
Molecular Weight	500.6
AlogP	1.81
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	8.0
Polar Surface Area	111.68
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C21H28N2O8S2

Molecular Weight

500.6

AlogP

1.81

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

8.0

Polar Surface Area

111.68

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

33.0

Resources	Reference
ChEMBL	CHEMBL4303545
FDA SRS	F3EST236LD
SureChEMBL	SCHEMBL4174350
ZINC	ZINC000001444052

Resources

Reference

ChEMBL

FDA SRS

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SB-756050

Structure

Physicochemical Descriptors

Cross References