ID: ALA167540

Max Phase: Preclinical

Molecular Formula: C13H18N2O5S2

Molecular Weight: 346.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCS(=O)(=O)N1N=C(OS(C)(=O)=O)CC1c1ccccc1

Standard InChI:  InChI=1S/C13H18N2O5S2/c1-3-9-22(18,19)15-12(11-7-5-4-6-8-11)10-13(14-15)20-21(2,16)17/h4-8,12H,3,9-10H2,1-2H3

Standard InChI Key:  APTCAOUCJWKUDQ-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: 346.43

Molecular Weight (Monoisotopic): 346.0657

AlogP: 1.46

#Rotatable Bonds: 5

Polar Surface Area: 93.11

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.08

CX LogD: 1.08

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.75

Np Likeness Score: -0.87

References

1. Holan G, Virgona CT, Watson KG, Finkelstein BL.  (1996)  Synthesis, insecticidal and anti-acetylcholinesterase activity of a new class of heterocyclic methanesulfonates,  6  (1): [10.1016/0960-894X(95)00562-8]

Source

Source(1):

• Scientific Literature