ID: ALA2286245

Max Phase: Preclinical

Molecular Formula: C10H15NO3S2

Molecular Weight: 261.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CSc1cccc(OS(C)(=O)=O)n1

Standard InChI:  InChI=1S/C10H15NO3S2/c1-8(2)7-15-10-6-4-5-9(11-10)14-16(3,12)13/h4-6,8H,7H2,1-3H3

Standard InChI Key:  BBPAPSVFSDRUHU-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: 261.37

Molecular Weight (Monoisotopic): 261.0493

AlogP: 2.17

#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: 1.59

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.60

Np Likeness Score: -0.95

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]

2. KATO S, KOBAYASHI M, MASUI A, ISHIDA S.  (1990)  Relationships between Insecticidal Activity of 6-Alkylthio-2-pyridyl Methanesulfonates and Acetylcholinesterase Inhibition of their Sulfone Derivatives against Nephotettix cincticeps,  15  (1): [10.1584/jpestics.15.63]

Source

Source(1):

• Scientific Literature