ID: ALA5270500

Max Phase: Preclinical

Molecular Formula: C9H10O2S

Molecular Weight: 182.24

Representations

Canonical SMILES:  CS(=O)(=O)/C=C/c1ccccc1

Standard InChI:  InChI=1S/C9H10O2S/c1-12(10,11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+

Standard InChI Key:  RJQJJDKSNFBCFC-BQYQJAHWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 182.24

Molecular Weight (Monoisotopic): 182.0402

AlogP: 1.70

#Rotatable Bonds: 2

Polar Surface Area: 34.14

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.03

CX LogD: 1.03

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.70

Np Likeness Score: -0.06

References

1. Chen J, Lu Y, Ye X, Emam M, Zhang H, Wang H..  (2020)  Current advances in Vibrio harveyi quorum sensing as drug discovery targets.,  207  [PMID:32871343] [10.1016/j.ejmech.2020.112741]

Source

Source(1):

• Scientific Literature