ID: ALA2270015

Max Phase: Preclinical

Molecular Formula: C13H11F3N2S2

Molecular Weight: 316.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=S)/N=c1/sc(C)cn1-c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C13H11F3N2S2/c1-8-7-18(12(20-8)17-9(2)19)11-5-3-4-10(6-11)13(14,15)16/h3-7H,1-2H3/b17-12+

Standard InChI Key:  JOKKJNAUFJWANG-SFQUDFHCSA-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: 316.37

Molecular Weight (Monoisotopic): 316.0316

AlogP: 4.11

#Rotatable Bonds: 1

Polar Surface Area: 17.29

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.02

CX LogP: 4.00

CX LogD: 4.00

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.72

Np Likeness Score: -1.88

References

1. Sanemitsu Y, Kawamura S, Satoh J, Katayama T, Hashimoto S.  (2006)  Synthesis and herbicidal activity of 2-acylimino-3-phenyl-1,3-thiazolines—A new family of bleaching herbicides—,  31  (3): [10.1584/jpestics.31.305]

Source

Source(1):

• Scientific Literature