Standard InChI: InChI=1S/C19H21ClN4O4S2/c1-24(2)30(25,26)17-11-16(28-4)15(27-3)9-12(17)10-18-22-23-19(29-18)21-14-7-5-13(20)6-8-14/h5-9,11H,10H2,1-4H3,(H,21,23)
Standard InChI Key: WVAVWECPYOIWOD-UHFFFAOYSA-N
Associated Targets(non-human)
Fulvia fulva 138 Activities
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Aspergillus versicolor 452 Activities
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Aspergillus flavus 8875 Activities
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Aspergillus niger 16508 Activities
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Aspergillus fumigatus 16427 Activities
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Trichoderma viride 1263 Activities
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Penicillium ochrochloron 549 Activities
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Talaromyces funiculosus 619 Activities
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Listeria monocytogenes 2626 Activities
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Salmonella typhimurium 15756 Activities
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Proteus mirabilis 3894 Activities
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Pseudomonas aeruginosa 123386 Activities
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Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Micrococcus flavus 568 Activities
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Bacillus cereus 7522 Activities
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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
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Properties
Molecular Weight: 468.99
Molecular Weight (Monoisotopic): 468.0693
AlogP: 3.79
#Rotatable Bonds: 8
Polar Surface Area: 93.65
Molecular Species: NEUTRAL
HBA: 8
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.45
CX Basic pKa: 0.59
CX LogP: 3.17
CX LogD: 3.17
Aromatic Rings: 3
Heavy Atoms: 30
QED Weighted: 0.54
Np Likeness Score: -1.83
References
1.Camoutsis C, Geronikaki A, Ciric A, Soković M, Zoumpoulakis P, Zervou M.. (2010) Sulfonamide-1,2,4-thiadiazole derivatives as antifungal and antibacterial agents: synthesis, biological evaluation, lipophilicity, and conformational studies., 58 (2):[PMID:20118573][10.1248/cpb.58.160]