ID: ALA491752

Max Phase: Preclinical

Molecular Formula: C11H10O4S

Molecular Weight: 238.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)c1cc(O)c2ccccc2c1O

Standard InChI:  InChI=1S/C11H10O4S/c1-16(14,15)10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6,12-13H,1H3

Standard InChI Key:  LDKPKJBNGZYJSR-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: 238.26

Molecular Weight (Monoisotopic): 238.0300

AlogP: 1.65

#Rotatable Bonds: 1

Polar Surface Area: 74.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.86

CX Basic pKa:

CX LogP: 1.85

CX LogD: 1.21

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.74

Np Likeness Score: -0.18

References

1. Alhamadsheh MM, Waters NC, Sachdeva S, Lee P, Reynolds KA..  (2008)  Synthesis and biological evaluation of novel sulfonyl-naphthalene-1,4-diols as FabH inhibitors.,  18  (24): [PMID:18996691] [10.1016/j.bmcl.2008.10.097]

Source

Source(1):

• Scientific Literature