ID: ALA1472455

Max Phase: Preclinical

Molecular Formula: C14H10ClN3O3S2

Molecular Weight: 367.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Cl)nc3)sc2c1

Standard InChI:  InChI=1S/C14H10ClN3O3S2/c1-23(20,21)9-3-4-10-11(6-9)22-14(17-10)18-13(19)8-2-5-12(15)16-7-8/h2-7H,1H3,(H,17,18,19)

Standard InChI Key:  SZWBBEAJLGVDPH-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: 367.84

Molecular Weight (Monoisotopic): 366.9852

AlogP: 3.00

#Rotatable Bonds: 3

Polar Surface Area: 89.02

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.49

CX Basic pKa: 0.56

CX LogP: 2.34

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: -2.80

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays