ID: ALA306916

Max Phase: Preclinical

Molecular Formula: C12H18N2O4S2

Molecular Weight: 318.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSCC[C@@H](N)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1

Standard InChI:  InChI=1S/C12H18N2O4S2/c1-5(15)7-10(16)14-8(12(17)18)9(20-11(7)14)6(13)3-4-19-2/h5-7,11,15H,3-4,13H2,1-2H3,(H,17,18)/t5-,6-,7+,11-/m1/s1

Standard InChI Key:  BKEZMVHISYYHTL-FHZUQPTBSA-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: 318.42

Molecular Weight (Monoisotopic): 318.0708

AlogP: 0.28

#Rotatable Bonds: 6

Polar Surface Area: 103.86

Molecular Species: ZWITTERION

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.86

CX Basic pKa: 8.93

CX LogP: -3.17

CX LogD: -3.17

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.60

Np Likeness Score: 0.19

References

1. Afonso A, Hon F, Weinstein J, Gentles M, Shapiro E, Ganguly A, Naples L, Hare R, Miller G.  (1993)  Penems containing amino acid derived substituents at C-2,  3  (11): [10.1016/S0960-894X(01)80921-5]

Source

Source(1):

• Scientific Literature