EcoDrugPlus


Molecule Category	Free-form
UNII	Y0XC20DL6D
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	RBSXHDIPCIWOMG-UHFFFAOYSA-N
Smiles	CCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)Nc3nc(OC)cc(OC)n3
InChI	InChI=1S/C16H18N6O7S2/c1-4-30(24,25)13-14(22-8-6-5-7-10(22)17-13)31(26,27)21-16(23)20-15-18-11(28-2)9-12(19-15)29-3/h5-9H,4H2,1-3H3,(H2,18,19,20,21,23)

InChI Key

RBSXHDIPCIWOMG-UHFFFAOYSA-N

Smiles

CCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)Nc3nc(OC)cc(OC)n3

InChI

InChI=1S/C16H18N6O7S2/c1-4-30(24,25)13-14(22-8-6-5-7-10(22)17-13)31(26,27)21-16(23)20-15-18-11(28-2)9-12(19-15)29-3/h5-9H,4H2,1-3H3,(H2,18,19,20,21,23)

Property Name	Value
Molecular Formula	C16H18N6O7S2
Molecular Weight	470.48
AlogP	1.58
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	187.71
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C16H18N6O7S2

Molecular Weight

470.48

AlogP

1.58

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

187.71

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

31.0

Resources	Reference
ChEMBL	CHEMBL2251590
FDA SRS	Y0XC20DL6D
PubChem	86426
SureChEMBL	SCHEMBL66574

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

SULFOSULFURON

Structure

Physicochemical Descriptors

Cross References