ID: ALA2286257

Max Phase: Preclinical

Molecular Formula: C14H17NO3S2

Molecular Weight: 311.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CSc1nc(OS(C)(=O)=O)cc2ccccc12

Standard InChI:  InChI=1S/C14H17NO3S2/c1-10(2)9-19-14-12-7-5-4-6-11(12)8-13(15-14)18-20(3,16)17/h4-8,10H,9H2,1-3H3

Standard InChI Key:  OSTCSTSBSNQQFO-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: 311.43

Molecular Weight (Monoisotopic): 311.0650

AlogP: 3.32

#Rotatable Bonds: 5

Polar Surface Area: 56.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.88

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.63

Np Likeness Score: -0.92

References

1. KATO S, KOBAYASHI M, MASUI A, ISHIDA S.  (1991)  Insecticidal and Antiacetyicholinesterase Activities of Isobutylthioaryl Methanesulfonates,  16  (1): [10.1584/jpestics.16.9]

Source

Source(1):

• Scientific Literature