EcoDrugPlus


Molecule Category	Free-form
UNII	38SY84A64X
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	VGHPMIFEKOFHHQ-UHFFFAOYSA-N
Smiles	COc1cc(OC)n2nc(nc2n1)S(=O)(=O)Nc3c(Cl)ccc(C)c3Cl
InChI	InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3

InChI Key

VGHPMIFEKOFHHQ-UHFFFAOYSA-N

Smiles

COc1cc(OC)n2nc(nc2n1)S(=O)(=O)Nc3c(Cl)ccc(C)c3Cl

InChI

InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3

Property Name	Value
Molecular Formula	C14H13Cl2N5O4S
Molecular Weight	418.26
AlogP	4.11
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	116.09
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C14H13Cl2N5O4S

Molecular Weight

418.26

AlogP

4.11

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

116.09

Molecular species

ACID

Aromatic Rings

3.0

Heavy Atoms

26.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Raphanus raphanistrum	-	94000	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Raphanus raphanistrum

94000

Resources	Reference
ChEMBL	CHEMBL2288020
FDA SRS	38SY84A64X
PubChem	86422
SureChEMBL	SCHEMBL55076

Resources

Reference

ChEMBL

FDA SRS

PubChem

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

METOSULAM

Structure

Physicochemical Descriptors

Pharmacology

Cross References