ID: ALA3408991

Max Phase: Preclinical

Molecular Formula: C6H5N5O2S2

Molecular Weight: 243.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c([N+](=O)[O-])cnc1-c1nnc(S)s1

Standard InChI:  InChI=1S/C6H5N5O2S2/c1-10-3(11(12)13)2-7-4(10)5-8-9-6(14)15-5/h2H,1H3,(H,9,14)

Standard InChI Key:  VFZZCONONNINGC-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: 243.27

Molecular Weight (Monoisotopic): 242.9885

AlogP: 1.14

#Rotatable Bonds: 2

Polar Surface Area: 86.74

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.61

CX Basic pKa: 0.19

CX LogP: 1.06

CX LogD: 0.30

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.49

Np Likeness Score: -1.88

References

1. Haider S, Alam MS, Hamid H..  (2015)  1,3,4-Thiadiazoles: a potent multi targeted pharmacological scaffold.,  92  [PMID:25553540] [10.1016/j.ejmech.2014.12.035]

2. Zhang J, Ba Y, Wang S, Yang H, Hou X, Xu Z..  (2019)  Nitroimidazole-containing compounds and their antibacterial and antitubercular activities.,  179  [PMID:31260891] [10.1016/j.ejmech.2019.06.068]

Source

Source(1):

• Scientific Literature