ID: ALA137437

Max Phase: Preclinical

Molecular Formula: C12H9Cl2NO3S

Molecular Weight: 318.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)c1ccc(Oc2ccc(Cl)c(Cl)c2)nc1

Standard InChI:  InChI=1S/C12H9Cl2NO3S/c1-19(16,17)9-3-5-12(15-7-9)18-8-2-4-10(13)11(14)6-8/h2-7H,1H3

Standard InChI Key:  OTZXJTPXQYLTDA-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: 318.18

Molecular Weight (Monoisotopic): 316.9680

AlogP: 3.58

#Rotatable Bonds: 3

Polar Surface Area: 56.26

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.90

CX LogD: 2.90

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.87

Np Likeness Score: -2.06

References

1. Markley LD, Tong YC, Dulworth JK, Steward DL, Goralski CT, Johnston H, Wood SG, Vinogradoff AP, Bargar TM..  (1986)  Antipicornavirus activity of substituted phenoxybenzenes and phenoxypyridines.,  29  (3): [PMID:3005578] [10.1021/jm00153a020]

Source

Source(1):

• Scientific Literature