ID: ALA2272371

Max Phase: Preclinical

Molecular Formula: C14H12ClN3O2S2

Molecular Weight: 353.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc(C(=S)NNC(=S)Nc2cccc(Cl)c2)c(O)c1

Standard InChI:  InChI=1S/C14H12ClN3O2S2/c15-8-2-1-3-9(6-8)16-14(22)18-17-13(21)11-5-4-10(19)7-12(11)20/h1-7,19-20H,(H,17,21)(H2,16,18,22)

Standard InChI Key:  KVTBKDAVZTYVFP-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: 353.86

Molecular Weight (Monoisotopic): 353.0059

AlogP: 2.92

#Rotatable Bonds: 2

Polar Surface Area: 76.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.41

CX Basic pKa:

CX LogP: 4.57

CX LogD: 4.53

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.42

Np Likeness Score: -1.28

References

1. Legocki J, Matysiak J, Niewiadomy A, Kostecka M..  (2003)  Synthesis and fungistatic activity of new groups of 2,4-dihydroxythiobenzoyl derivatives against phytopathogenic fungi.,  51  (2): [PMID:12517096] [10.1021/jf0206769]

Source

Source(1):

• Scientific Literature