ID: ALA2272373

Max Phase: Preclinical

Molecular Formula: C13H10N2O2S2

Molecular Weight: 290.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc(C(=S)NC(=S)c2cccnc2)c(O)c1

Standard InChI:  InChI=1S/C13H10N2O2S2/c16-9-3-4-10(11(17)6-9)13(19)15-12(18)8-2-1-5-14-7-8/h1-7,16-17H,(H,15,18,19)

Standard InChI Key:  NLOPEVZWAQIKSR-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: 290.37

Molecular Weight (Monoisotopic): 290.0184

AlogP: 2.13

#Rotatable Bonds: 2

Polar Surface Area: 65.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.49

CX Basic pKa: 4.24

CX LogP: 3.27

CX LogD: 3.24

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: -0.32

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