Standard InChI: InChI=1S/C22H22N6O4S2/c1-13-9-14(2)28-20(23-13)24-21(27-28)33-12-18-25-26-22(32-18)34-11-15-7-5-6-8-16(15)17(10-30-3)19(29)31-4/h5-10H,11-12H2,1-4H3/b17-10+
Standard InChI Key: STTKBUSJIPQCEB-LICLKQGHSA-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: 498.59
Molecular Weight (Monoisotopic): 498.1144
AlogP: 3.87
#Rotatable Bonds: 9
Polar Surface Area: 117.53
Molecular Species: NEUTRAL
HBA: 12
HBD: 0
#RO5 Violations: 1
HBA (Lipinski): 10
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa:
CX LogP: 3.38
CX LogD: 3.38
Aromatic Rings: 4
Heavy Atoms: 34
QED Weighted: 0.14
Np Likeness Score: -1.81
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]
