ID: ALA513777

Max Phase: Preclinical

Molecular Formula: C13H11NO2S3

Molecular Weight: 309.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(NCc1csc2ccccc12)c1cccs1

Standard InChI:  InChI=1S/C13H11NO2S3/c15-19(16,13-6-3-7-17-13)14-8-10-9-18-12-5-2-1-4-11(10)12/h1-7,9,14H,8H2

Standard InChI Key:  JNNUDEKMWNNMTO-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: 309.44

Molecular Weight (Monoisotopic): 308.9952

AlogP: 3.44

#Rotatable Bonds: 4

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.58

CX Basic pKa:

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.80

Np Likeness Score: -2.54

References

1. Jyrkkärinne J, Windshügel B, Rönkkö T, Tervo AJ, Küblbeck J, Lahtela-Kakkonen M, Sippl W, Poso A, Honkakoski P..  (2008)  Insights into ligand-elicited activation of human constitutive androstane receptor based on novel agonists and three-dimensional quantitative structure-activity relationship.,  51  (22): [PMID:18983136] [10.1021/jm800731b]

Source

Source(1):

• Scientific Literature