SCS-C001995

A20

Chemical Structure

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Source Information

Sinularia hirta (Sinularia brevicaulis)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species Sinularia hirta

Yalong Bay

DOI: 10.27690/d.cnki.ggdyk.2021.000158 · CNKI Dissertation

Drug-likeness (Lipinski Ro5)

Molecular Weight

139.2 Da

Threshold ≤ 500

ALogP

-0.78

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C3H9NO3S

Molecular Weight:

139.1800 Da

SMILES:

NCCCS(=O)(=O)O

InChIKey:

                        SNKZJIOFVMKAOJ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)

Calculated Properties

ALogP:

-0.777 lipophilicity

TPSA:

80.39 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

1.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001995

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

Biological Activity Data

No bioactivity data available for this compound.

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