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(5'Z)-9-bromo-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

Formula:C40H30N5O2BrS Mutagenic:high Tumorigenic:low Reproductive Effective:none (5'Z)-9-bromo-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is not a drug-like molecule.
MolName(5'Z)-9-bromo-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
MolecularFormulaC40H30N5O2BrS
SmilesO=C(NC1(N(C2C3)N=C3c3ccccc3)Oc(cc3)c2cc3Br)S/C1=C\c(cc1)ccc1N(C(C1)c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C40H30BrN5O2S/c41-30-18-21-37-32(23-30)36-25-34(28-12-6-2-7-13-28)44-46(36)40(48-37)38(49-39(47)42-40)22-26-16-19-31(20-17-26)45-35(29-14-8-3-9-15-29)24-33(43-45)27-10-4-1-5-11-27/h1-23,35-36H,24-25H2,(H,42,47)
InChIKLWERDCLKVONLHQ-UHFFFAOYSA-N
TotalMolweight724.681
Molweight724.681
MonoisotopicMass723.130356
CLogP10.061
CLogS-9.963
H Acceptors7
H Donors1
TotalSurfaceArea487.81
Relative PSA0.16832
PolarSurfaceArea94.83
Druglikeness2.9
Mutagenichigh
Tumorigeniclow
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.42857
Fragments1
Non HAtoms49
NonCHAtoms9
Electronegative Atoms9
StereoCenters3
Rotatable Bond5
Rings Closures9
Small Rings9
Aromatic Rings5
Aromatic Atoms30
Sp3Atoms8
Symmetricatoms8
Amides1
StereoConunknown chirality

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