ID: ALA3143368

Max Phase: Preclinical

Molecular Formula: C8H10ClNO5S

Molecular Weight: 267.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]1(CCl)[C@H](C(=O)O)N2C(=O)CC2S1(=O)=O

Standard InChI:  InChI=1S/C8H10ClNO5S/c1-8(3-9)6(7(12)13)10-4(11)2-5(10)16(8,14)15/h5-6H,2-3H2,1H3,(H,12,13)/t5?,6-,8-/m0/s1

Standard InChI Key:  FKPMWHDUEDLOCA-SXSZQIEUSA-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: 267.69

Molecular Weight (Monoisotopic): 266.9968

AlogP: -0.58

#Rotatable Bonds: 2

Polar Surface Area: 91.75

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.13

CX Basic pKa:

CX LogP: -0.58

CX LogD: -4.04

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.53

Np Likeness Score: 0.64

References

1. Gottstein WJ, Haynes UJ, McGregor DN..  (1985)  Synthesis and beta-lactamase inhibitory properties of 2 beta-[(acyloxy)methyl]-2-methylpenam-3 alpha-carboxylic acid 1,1-dioxides.,  28  (4): [PMID:3872369] [10.1021/jm00382a025]

Source

Source(1):

• Scientific Literature