ID: ALA2252379

Max Phase: Preclinical

Molecular Formula: C18H26ClNO3S

Molecular Weight: 371.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CCCCCCCCCCC1S(=O)(=O)Nc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C18H26ClNO3S/c19-15-11-13-16(14-12-15)20-24(22,23)18-10-8-6-4-2-1-3-5-7-9-17(18)21/h11-14,18,20H,1-10H2

Standard InChI Key:  ZXFUKUADXLDZPJ-UHFFFAOYSA-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: 371.93

Molecular Weight (Monoisotopic): 371.1322

AlogP: 4.93

#Rotatable Bonds: 3

Polar Surface Area: 63.24

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.67

CX Basic pKa:

CX LogP: 5.21

CX LogD: 5.05

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.82

Np Likeness Score: -0.81

References

1. Li XH, Yang XL, Ling Y, Fan ZJ, Liang XM, Wang DQ, Chen FH, Li ZM..  (2005)  Synthesis and fungicidal activity of novel 2-oxocycloalkylsulfonylureas.,  53  (6): [PMID:15769157] [10.1021/jf0403944]

Source

Source(1):

• Scientific Literature