ID: ALA2377030

Max Phase: Preclinical

Molecular Formula: C14H11N5O3S3

Molecular Weight: 393.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)C1=NN2C(=O)c3ccccc3NC(c3ccsc3)/N=C\2S1

Standard InChI:  InChI=1S/C14H11N5O3S3/c15-25(21,22)14-18-19-12(20)9-3-1-2-4-10(9)16-11(17-13(19)24-14)8-5-6-23-7-8/h1-7,11,16H,(H2,15,21,22)/b17-13+

Standard InChI Key:  SROCXIVOOWTRDJ-GHRIWEEISA-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: 393.48

Molecular Weight (Monoisotopic): 393.0024

AlogP: 1.98

#Rotatable Bonds: 1

Polar Surface Area: 117.22

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.19

CX Basic pKa:

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: -1.44

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