Standard InChI: InChI=1S/C19H18N2O3S/c1-23-11-15(18(22)24-2)14-8-4-3-7-13(14)12-25-19-20-16-9-5-6-10-17(16)21-19/h3-11H,12H2,1-2H3,(H,20,21)/b15-11+
Standard InChI Key: MCBJQZHKXGIAMY-RVDMUPIBSA-N
Associated Targets(non-human)
Colletotrichum gossypii 62 Activities
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Dothiorella gregaria 66 Activities
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Fusarium graminearum 1554 Activities
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Botrytis 43 Activities
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Rhizoctonia solani 2251 Activities
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Fusarium oxysporum 3998 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: 354.43
Molecular Weight (Monoisotopic): 354.1038
AlogP: 4.02
#Rotatable Bonds: 6
Polar Surface Area: 64.21
Molecular Species: NEUTRAL
HBA: 5
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.44
CX Basic pKa: 4.22
CX LogP: 4.32
CX LogD: 4.32
Aromatic Rings: 3
Heavy Atoms: 25
QED Weighted: 0.31
Np Likeness Score: -0.78
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]
