ID: ALA5207285

Max Phase: Preclinical

Molecular Formula: C14H10F3NO2S

Molecular Weight: 313.30

Representations

Canonical SMILES:  O=S(=O)(/C(=C/C(F)(F)F)c1ccccn1)c1ccccc1

Standard InChI:  InChI=1S/C14H10F3NO2S/c15-14(16,17)10-13(12-8-4-5-9-18-12)21(19,20)11-6-2-1-3-7-11/h1-10H/b13-10+

Standard InChI Key:  CZMYPZQXBYFKGY-JLHYYAGUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 313.30

Molecular Weight (Monoisotopic): 313.0384

AlogP: 3.46

#Rotatable Bonds: 3

Polar Surface Area: 47.03

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.13

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.87

Np Likeness Score: -1.02

References

1. Zhang J, Wang X, Chen Q, Liu J, Zhou W, Wu J..  (2022)  (E)-β-Trifluoromethyl vinylsulfones as antitumor agents: Synthesis and biological evaluations.,  232  [PMID:35189568] [10.1016/j.ejmech.2022.114197]

Source

Source(1):

• Scientific Literature