ID: ALA2288984

Max Phase: Preclinical

Molecular Formula: C16H9Cl2N3O2S

Molecular Weight: 378.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1c2ccccc2nc2sc(COc3ccc(Cl)cc3Cl)nn12

Standard InChI:  InChI=1S/C16H9Cl2N3O2S/c17-9-5-6-13(11(18)7-9)23-8-14-20-21-15(22)10-3-1-2-4-12(10)19-16(21)24-14/h1-7H,8H2

Standard InChI Key:  BYIFBIFUDYHVGU-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: 378.24

Molecular Weight (Monoisotopic): 376.9793

AlogP: 4.19

#Rotatable Bonds: 3

Polar Surface Area: 56.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.53

CX LogP: 4.78

CX LogD: 4.78

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.54

Np Likeness Score: -2.09

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