ID: ALA1408715

Max Phase: Preclinical

Molecular Formula: C17H13NO3S2

Molecular Weight: 343.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=C\c2ccc(O)c(O)c2)SC(=S)N1Cc1ccccc1

Standard InChI:  InChI=1S/C17H13NO3S2/c19-13-7-6-12(8-14(13)20)9-15-16(21)18(17(22)23-15)10-11-4-2-1-3-5-11/h1-9,19-20H,10H2/b15-9+

Standard InChI Key:  SHALFGFJUXKVHA-OQLLNIDSSA-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: 343.43

Molecular Weight (Monoisotopic): 343.0337

AlogP: 3.50

#Rotatable Bonds: 3

Polar Surface Area: 60.77

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.15

CX Basic pKa:

CX LogP: 4.08

CX LogD: 4.07

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.51

Np Likeness Score: -1.10

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays