ID: ALA2377031

Max Phase: Preclinical

Molecular Formula: C5H6N4O3S2

Molecular Weight: 234.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)C1=NN2CCC(=O)N=C2S1

Standard InChI:  InChI=1S/C5H6N4O3S2/c6-14(11,12)5-8-9-2-1-3(10)7-4(9)13-5/h1-2H2,(H2,6,11,12)

Standard InChI Key:  BNVLWNGTYPFNIH-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: 234.26

Molecular Weight (Monoisotopic): 233.9881

AlogP: -1.12

#Rotatable Bonds: 0

Polar Surface Area: 105.19

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.06

CX Basic pKa:

CX LogP: -0.66

CX LogD: -0.66

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.57

Np Likeness Score: -1.40

References

1. El-Gohary NS, Shaaban MI..  (2013)  Synthesis, antimicrobial, antiquorum-sensing, antitumor and cytotoxic activities of new series of fused [1,3,4]thiadiazoles.,  63  [PMID:23474904] [10.1016/j.ejmech.2013.02.010]

Source

Source(1):

• Scientific Literature