ID: ALA140741

Max Phase: Preclinical

Molecular Formula: C13H12N2O3S

Molecular Weight: 276.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccc(S(=O)(=O)c2ccc(NC=O)cc2)cc1

Standard InChI:  InChI=1S/C13H12N2O3S/c14-10-1-5-12(6-2-10)19(17,18)13-7-3-11(4-8-13)15-9-16/h1-9H,14H2,(H,15,16)

Standard InChI Key:  OUBLSNZSHXQKRB-UHFFFAOYSA-N

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

Properties

Molecular Weight: 276.32

Molecular Weight (Monoisotopic): 276.0569

AlogP: 1.67

#Rotatable Bonds: 4

Polar Surface Area: 89.26

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: 2.03

CX LogP: 1.29

CX LogD: 1.29

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.66

Np Likeness Score: -0.89

References

1. De Benedetti PG, Iarossi D, Menziani C, Caiolfa V, Frassineti C, Cennamo C..  (1987)  Quantitative structure-activity analysis in dihydropteroate synthase inhibition by sulfones. Comparison with sulfanilamides.,  30  (3): [PMID:3546688] [10.1021/jm00386a004]

2. Bera S, Mondal D..  (2019)  Insights of synthetic analogues of anti-leprosy agents.,  27  (13): [PMID:31103404] [10.1016/j.bmc.2019.04.032]

Source

Source(1):

• Scientific Literature