ID: ALA305449

Max Phase: Preclinical

Molecular Formula: C11H16N2O4S2

Molecular Weight: 304.39

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C11H16N2O4S2/c1-4(14)6-9(15)13-7(11(16)17)8(19-10(6)13)5(12)3-18-2/h4-6,10,14H,3,12H2,1-2H3,(H,16,17)/t4-,5-,6+,10-/m1/s1

Standard InChI Key:  YQUVZGWSJGAEAW-XTWHOAMZSA-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: 304.39

Molecular Weight (Monoisotopic): 304.0551

AlogP: -0.11

#Rotatable Bonds: 5

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: 3.79

CX Basic pKa: 8.61

CX LogP: -3.38

CX LogD: -3.40

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.61

Np Likeness Score: 0.27

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