ID: ALA3098877

Max Phase: Preclinical

Molecular Formula: C16H14ClN3O3S

Molecular Weight: 363.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(NS(=O)(=O)c2ccccc2)ccc1-n1cnc(Cl)c1

Standard InChI:  InChI=1S/C16H14ClN3O3S/c1-23-15-9-12(7-8-14(15)20-10-16(17)18-11-20)19-24(21,22)13-5-3-2-4-6-13/h2-11,19H,1H3

Standard InChI Key:  YWYAMWJIRRGWDO-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: 363.83

Molecular Weight (Monoisotopic): 363.0444

AlogP: 3.34

#Rotatable Bonds: 5

Polar Surface Area: 73.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.08

CX Basic pKa: 3.41

CX LogP: 2.89

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -1.68

References

1. Ranjith PK, Pakkath R, Haridas KR, Kumari SN..  (2014)  Synthesis and characterization of new N-(4-(4-chloro-1H-imidazol-1-yl)-3-methoxyphenyl)amide/sulfonamide derivatives as possible antimicrobial and antitubercular agents.,  71  [PMID:24361479] [10.1016/j.ejmech.2013.11.002]

Source

Source(1):

• Scientific Literature