1-(3-Ethanesulfonylmethyl-1-oxy-quinoxalin-2-yl)-ethanone

ID: ALA14871

Chembl Id: CHEMBL14871

PubChem CID: 44269255

Max Phase: Preclinical

Molecular Formula: C13H14N2O4S

Molecular Weight: 294.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)Cc1nc2ccccc2[n+]([O-])c1C(C)=O

Standard InChI:  InChI=1S/C13H14N2O4S/c1-3-20(18,19)8-11-13(9(2)16)15(17)12-7-5-4-6-10(12)14-11/h4-7H,3,8H2,1-2H3

Standard InChI Key:  CHYLVYHPDJTQOK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA14871

   1-[3-(Ethylsulfonylmethyl)-1-oxidoquinoxalin-1-ium-2-yl]ethanone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 294.33

Molecular Weight (Monoisotopic): 294.0674

AlogP: 1.01

#Rotatable Bonds: 4

Polar Surface Area: 91.04

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.71

CX Basic pKa: 1.45

CX LogP: -0.31

CX LogD: -0.31

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.48

Np Likeness Score: -1.02

References

1. Dirlam JP, Presslitz JE, Williams BJ..  (1983)  Synthesis and antibacterial activity of some 3-[(alkylthio)methyl]quinoxaline 1-oxide derivatives.,  26  (8): [PMID:6876079] [10.1021/jm00362a007]

Source

Source(1):

• Scientific Literature