ID: ALA2252859

Max Phase: Preclinical

Molecular Formula: C9H6Cl2N2O3S

Molecular Weight: 293.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)c1nnc(-c2c(Cl)cccc2Cl)o1

Standard InChI:  InChI=1S/C9H6Cl2N2O3S/c1-17(14,15)9-13-12-8(16-9)7-5(10)3-2-4-6(7)11/h2-4H,1H3

Standard InChI Key:  OOXIZJPSDKFHSM-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: 293.13

Molecular Weight (Monoisotopic): 291.9476

AlogP: 2.45

#Rotatable Bonds: 2

Polar Surface Area: 73.06

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.71

CX LogD: 1.71

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.85

Np Likeness Score: -1.11

References

1. Xu W, He J, He M, Han F, Chen X, Pan Z, Wang J, Tong M..  (2011)  Synthesis and antifungal activity of novel sulfone derivatives containing 1,3,4-oxadiazole moieties.,  16  (11): [PMID:22045041] [10.3390/molecules16119129]

Source

Source(1):

• Scientific Literature