ID: ALA5173990

Max Phase: Preclinical

Molecular Formula: C10H12N2O3S

Molecular Weight: 240.28

Representations

Canonical SMILES:  COc1ccc(NC(=O)CSC(N)=O)cc1

Standard InChI:  InChI=1S/C10H12N2O3S/c1-15-8-4-2-7(3-5-8)12-9(13)6-16-10(11)14/h2-5H,6H2,1H3,(H2,11,14)(H,12,13)

Standard InChI Key:  HUCSOIGADMBWPJ-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: 240.28

Molecular Weight (Monoisotopic): 240.0569

AlogP: 1.45

#Rotatable Bonds: 4

Polar Surface Area: 81.42

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.79

CX LogD: 0.79

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.83

Np Likeness Score: -1.46

References

1. Yahiaoui S, Voos K, Haupenthal J, Wichelhaus TA, Frank D, Weizel L, Rotter M, Brunst S, Kramer JS, Proschak E, Ducho C, Hirsch AKH..  (2021)  N-Aryl mercaptoacetamides as potential multi-target inhibitors of metallo-β-lactamases (MBLs) and the virulence factor LasB from Pseudomonas aeruginosa.,  12  (10.0): [PMID:34778771] [10.1039/D1MD00187F]

Source

Source(1):

• Scientific Literature