ID: ALA164605

Max Phase: Preclinical

Molecular Formula: C13H19N3O5S2

Molecular Weight: 361.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)NS(=O)(=O)N1N=C(OS(C)(=O)=O)CC1c1ccccc1

Standard InChI:  InChI=1S/C13H19N3O5S2/c1-10(2)15-23(19,20)16-12(11-7-5-4-6-8-11)9-13(14-16)21-22(3,17)18/h4-8,10,12,15H,9H2,1-3H3

Standard InChI Key:  UUYHSTSRNIVTOO-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: 361.45

Molecular Weight (Monoisotopic): 361.0766

AlogP: 0.97

#Rotatable Bonds: 5

Polar Surface Area: 105.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.68

CX Basic pKa:

CX LogP: 0.59

CX LogD: 0.59

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: -0.90

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