ID: ALA2251843

Max Phase: Preclinical

Molecular Formula: C14H21NOS

Molecular Weight: 251.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN(CCC)C(=O)SCc1ccccc1

Standard InChI:  InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3

Standard InChI Key:  NQLVQOSNDJXLKG-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 251.39

Molecular Weight (Monoisotopic): 251.1344

AlogP: 4.16

#Rotatable Bonds: 6

Polar Surface Area: 20.31

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.76

Np Likeness Score: -1.12

References

1. Kaloumenos NS, Tsioni VC, Daliani EG, Papavassileiou SE, Vassileiou AG, Laoutidou PN, Eleftherohorinos IG..  (2012)  Multiple Pro-197 substitutions in the acetolactate synthase of rigid ryegrass (Lolium rigidum) and their impact on chlorsulfuron activity and plant growth,  38  [10.1016/j.cropro.2012.03.002]

2. Tind T, Mathiesen TJ, Jensen JE, Ritz C, Streibig JC..  (2009)  Using a selectivity index to evaluate logarithmic spraying in grass seed crops.,  65  (11): [PMID:19655396] [10.1002/ps.1819]

Source

Source(1):

• Scientific Literature