ID: ALA3192003

Max Phase: Preclinical

Molecular Formula: C14H10FNO4S2

Molecular Weight: 339.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O/N=C1\CCS(=O)(=O)c2sccc21)c1ccc(F)cc1

Standard InChI:  InChI=1S/C14H10FNO4S2/c15-10-3-1-9(2-4-10)13(17)20-16-12-6-8-22(18,19)14-11(12)5-7-21-14/h1-5,7H,6,8H2/b16-12+

Standard InChI Key:  HENDMTCYEGNXJM-FOWTUZBSSA-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: 339.37

Molecular Weight (Monoisotopic): 339.0035

AlogP: 2.63

#Rotatable Bonds: 2

Polar Surface Area: 72.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.62

Np Likeness Score: -1.28

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays