EcoDrugPlus


Synonyms	Atb-346
Status
Molecule Category	Free-form
UNII	3096O7WP53

Synonyms

Atb-346

Status

Molecule Category

Free-form

UNII

3096O7WP53


InChI Key	YCNMAPLPQYQJFC-UHFFFAOYSA-N
Smiles	COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1
InChI	InChI=1S/C21H19NO3S/c1-13(21(23)25-18-8-5-14(6-9-18)20(22)26)15-3-4-17-12-19(24-2)10-7-16(17)11-15/h3-13H,1-2H3,(H2,22,26)

InChI Key

YCNMAPLPQYQJFC-UHFFFAOYSA-N

Smiles

COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1

InChI

InChI=1S/C21H19NO3S/c1-13(21(23)25-18-8-5-14(6-9-18)20(22)26)15-3-4-17-12-19(24-2)10-7-16(17)11-15/h3-13H,1-2H3,(H2,22,26)

Property Name	Value
Molecular Formula	C21H19NO3S
Molecular Weight	365.45
AlogP	4.19
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	61.55
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H19NO3S

Molecular Weight

365.45

AlogP

4.19

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

61.55

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

26.0

Resources	Reference
ChEMBL	CHEMBL4211107
DrugBank	DB15377
FDA SRS	3096O7WP53
SureChEMBL	SCHEMBL2883303

Resources

Reference

ChEMBL

DrugBank

FDA SRS

SureChEMBL

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

ATB-346

Structure

Physicochemical Descriptors

Cross References