ID: ALA1916869

Max Phase: Preclinical

Molecular Formula: C10H12N2OS2

Molecular Weight: 240.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSC(=S)N/N=C(\C)c1ccccc1O

Standard InChI:  InChI=1S/C10H12N2OS2/c1-7(11-12-10(14)15-2)8-5-3-4-6-9(8)13/h3-6,13H,1-2H3,(H,12,14)/b11-7+

Standard InChI Key:  HJMXEJLUUDWYFP-YRNVUSSQSA-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: 240.35

Molecular Weight (Monoisotopic): 240.0391

AlogP: 2.35

#Rotatable Bonds: 2

Polar Surface Area: 44.62

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.70

CX Basic pKa: 1.69

CX LogP: 2.91

CX LogD: 2.89

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.47

Np Likeness Score: -1.12

References

1. Ferreras JA, Gupta A, Amin ND, Basu A, Sinha BN, Worgall S, Jayaprakash V, Quadri LE..  (2011)  Chemical scaffolds with structural similarities to siderophores of nonribosomal peptide-polyketide origin as novel antimicrobials against Mycobacterium tuberculosis and Yersinia pestis.,  21  (21): [PMID:21940166] [10.1016/j.bmcl.2011.08.052]

Source

Source(1):

• Scientific Literature