Standard InChI: InChI=1S/C21H21N7O4S2/c1-12-9-13(2)28-19(22-12)23-20(26-28)33-11-16-24-25-21(32-16)34-10-14-7-5-6-8-15(14)17(27-31-4)18(29)30-3/h5-9H,10-11H2,1-4H3/b27-17+
Standard InChI Key: WKOYKPIGWATIQF-WPWMEQJKSA-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: 499.58
Molecular Weight (Monoisotopic): 499.1096
AlogP: 3.23
#Rotatable Bonds: 9
Polar Surface Area: 129.89
Molecular Species: NEUTRAL
HBA: 13
HBD: 0
#RO5 Violations: 1
HBA (Lipinski): 11
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa:
CX LogP: 3.54
CX LogD: 3.54
Aromatic Rings: 4
Heavy Atoms: 34
QED Weighted: 0.15
Np Likeness Score: -1.97
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]
