ID: ALA2285707

Max Phase: Preclinical

Molecular Formula: C16H10ClN3O2S

Molecular Weight: 343.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1c2ccccc2nc2sc(COc3ccccc3Cl)nn12

Standard InChI:  InChI=1S/C16H10ClN3O2S/c17-11-6-2-4-8-13(11)22-9-14-19-20-15(21)10-5-1-3-7-12(10)18-16(20)23-14/h1-8H,9H2

Standard InChI Key:  PUNBPSNATBZAHP-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: 343.80

Molecular Weight (Monoisotopic): 343.0182

AlogP: 3.54

#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: 4.18

CX LogD: 4.18

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -2.04

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