ID: ALA2288979

Max Phase: Preclinical

Molecular Formula: C14H14N4OS2

Molecular Weight: 318.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(OCc2nn3c(C)nc(=S)nc3s2)c(C)c1

Standard InChI:  InChI=1S/C14H14N4OS2/c1-8-4-5-11(9(2)6-8)19-7-12-17-18-10(3)15-13(20)16-14(18)21-12/h4-6H,7H2,1-3H3

Standard InChI Key:  VFROIWSVGHKDGW-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: 318.43

Molecular Weight (Monoisotopic): 318.0609

AlogP: 3.42

#Rotatable Bonds: 3

Polar Surface Area: 52.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.69

Np Likeness Score: -2.02

References

1. TIWARI N, DWIVEDI B, NIZAMUDDIN.  (1990)  Synthesis of Some 2-Aryloxymethyl-1, 3, 4-thiadiazolo[2, 3-b]-quinazolin-4-ones and 2-Aryloxymethyl-5-substituted-1, 3, 4-thiadiazolo[3, 2-a]-s-triazin-7-thiones as Potential Biocides,  15  (3): [10.1584/jpestics.15.357]

Source

Source(1):

• Scientific Literature