ID: ALA349933

Max Phase: Preclinical

Molecular Formula: C12H17N3O5S2

Molecular Weight: 347.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)S(=O)(=O)N1N=C(OS(C)(=O)=O)CC1c1ccccc1

Standard InChI:  InChI=1S/C12H17N3O5S2/c1-14(2)22(18,19)15-11(10-7-5-4-6-8-10)9-12(13-15)20-21(3,16)17/h4-8,11H,9H2,1-3H3

Standard InChI Key:  ULAOMYHQDCUWLK-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: 347.42

Molecular Weight (Monoisotopic): 347.0610

AlogP: 0.53

#Rotatable Bonds: 4

Polar Surface Area: 96.35

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.04

CX LogD: 0.04

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.74

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