ID: ALA5282306

Max Phase: Preclinical

Molecular Formula: C10H8N4O4S

Molecular Weight: 280.27

Representations

Canonical SMILES:  O=C(O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)[nH]1

Standard InChI:  InChI=1S/C10H8N4O4S/c15-8(16)5-19-10-11-9(12-13-10)6-1-3-7(4-2-6)14(17)18/h1-4H,5H2,(H,15,16)(H,11,12,13)

Standard InChI Key:  SJGWMESYKYEFFL-UHFFFAOYSA-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: 280.27

Molecular Weight (Monoisotopic): 280.0266

AlogP: 1.56

#Rotatable Bonds: 5

Polar Surface Area: 122.01

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.31

CX Basic pKa: 1.52

CX LogP: 1.19

CX LogD: -2.14

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.48

Np Likeness Score: -1.78

References

1. Aggarwal R, Sumran G..  (2020)  An insight on medicinal attributes of 1,2,4-triazoles.,  205  [PMID:32771798] [10.1016/j.ejmech.2020.112652]

Source

Source(1):

• Scientific Literature