ID: ALA2251335

Max Phase: Preclinical

Molecular Formula: C19H17NO3S2

Molecular Weight: 371.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO/C=C(/C(=O)OC)c1ccccc1CSc1nc2ccccc2s1

Standard InChI:  InChI=1S/C19H17NO3S2/c1-22-11-15(18(21)23-2)14-8-4-3-7-13(14)12-24-19-20-16-9-5-6-10-17(16)25-19/h3-11H,12H2,1-2H3/b15-11+

Standard InChI Key:  NCEIEWKQCZHKNX-RVDMUPIBSA-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: 371.48

Molecular Weight (Monoisotopic): 371.0650

AlogP: 4.75

#Rotatable Bonds: 6

Polar Surface Area: 48.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.07

CX LogP: 5.18

CX LogD: 5.18

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.27

Np Likeness Score: -0.99

References

1. Huang W, Zhao PL, Liu CL, Chen Q, Liu ZM, Yang GF..  (2007)  Design, synthesis, and fungicidal activities of new strobilurin derivatives.,  55  (8): [PMID:17371044] [10.1021/jf0632987]

Source

Source(1):

• Scientific Literature