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

Formula:C40H29N5O2S Mutagenic:high Tumorigenic:low Reproductive Effective:none (5'Z)-5'-[[4-(3,5-diphenylpyrazol-1-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)-5'-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
MolecularFormulaC40H29N5O2S
SmilesO=C(NC1(N(C2C3)N=C3c3ccccc3)Oc3c2cccc3)S/C1=C\c(cc1)ccc1-n(c(-c1ccccc1)c1)nc1-c1ccccc1
InChIInChI=1S/C40H29N5O2S/c46-39-41-40(45-36(32-18-10-11-19-37(32)47-40)26-34(43-45)29-14-6-2-7-15-29)38(48-39)24-27-20-22-31(23-21-27)44-35(30-16-8-3-9-17-30)25-33(42-44)28-12-4-1-5-13-28/h1-25,36H,26H2,(H,41,46)
InChIKZJANEVHNQQSIMH-UHFFFAOYSA-N
TotalMolweight643.769
Molweight643.769
MonoisotopicMass643.204195
CLogP8.5426
CLogS-9.487
H Acceptors7
H Donors1
TotalSurfaceArea470.87
Relative PSA0.18028
PolarSurfaceArea97.05
Druglikeness4.8776
Mutagenichigh
Tumorigeniclow
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.4375
Fragments1
Non HAtoms48
NonCHAtoms8
Electronegative Atoms8
StereoCenters2
Rotatable Bond5
Rings Closures9
Small Rings9
Aromatic Rings6
Aromatic Atoms35
Sp3Atoms6
Symmetricatoms8
Amides1
Aromatic Nitrogens2
StereoConunknown chirality

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