ID: ALA354008

Max Phase: Preclinical

Molecular Formula: C10H17N3O4S

Molecular Weight: 275.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCNC(=O)N1N=C(OS(C)(=O)=O)CC1(C)C

Standard InChI:  InChI=1S/C10H17N3O4S/c1-5-6-11-9(14)13-10(2,3)7-8(12-13)17-18(4,15)16/h5H,1,6-7H2,2-4H3,(H,11,14)

Standard InChI Key:  NKEAWHRPKCTHPS-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: 275.33

Molecular Weight (Monoisotopic): 275.0940

AlogP: 0.66

#Rotatable Bonds: 3

Polar Surface Area: 88.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.09

CX LogD: 0.09

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.60

Np Likeness Score: -0.83

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