SCS-C004495

2-[carbamimidoyl(methyl)amino]ethanesulfonic acid

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Topsentia rugosa (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Suberitida Family Halichondriidae Genus Topsentia Species Topsentia rugosa

South China Sea

DOI: 10.1080/14786410600879748 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

181.2 Da

Threshold ≤ 500

ALogP

-1.30

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C4H11N3O3S

Molecular Weight:

181.2170 Da

SMILES:

CN(CCS(=O)(=O)O)C(=N)N

InChIKey:

                        OHBBYVURTRABPA-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C4H11N3O3S/c1-7(4(5)6)2-3-11(8,9)10/h2-3H2,1H3,(H3,5,6)(H,8,9,10)

Calculated Properties

ALogP:

-1.300 lipophilicity

TPSA:

107.48 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004495

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD15914

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds