ID: ALA12189

Max Phase: Preclinical

Molecular Formula: C8H5Cl2F3O4S2

Molecular Weight: 357.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C8H5Cl2F3O4S2/c9-6-2-1-5(3-7(6)10)18(14,15)4-19(16,17)8(11,12)13/h1-3H,4H2

Standard InChI Key:  KRLQVHOAAAUZHU-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: 357.16

Molecular Weight (Monoisotopic): 355.8958

AlogP: 2.66

#Rotatable Bonds: 3

Polar Surface Area: 68.28

Molecular Species:

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: 3.22

CX LogD: 3.22

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.83

Np Likeness Score: -1.31

References

1. Wickiser DI, Wilson SA, Snyder DE, Dahnke KR, Smith CK, McDermott PJ..  (1998)  Synthesis and endectocidal activity of novel 1-(arylsulfonyl)-1-[(trifluoromethyl)sulfonyl]methane derivatives.,  41  (7): [PMID:9544209] [10.1021/jm970678y]

Source

Source(1):

• Scientific Literature