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(14E)-14-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

Formula:C34H23N3O4BrFS Mutagenic:high Tumorigenic:none Reproductive Effective:high (14E)-14-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is not a drug-like molecule.
MolName(14E)-14-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
MolecularFormulaC34H23N3O4BrFS
Smiles[O-][N+](c1ccc(COc(cc2)c(/C=C3/SC4=NC(c5c(CC6)cccc5)=C6C(c(cc5)ccc5F)N4C3=O)cc2Br)cc1)=O
InChIInChI=1S/C34H23BrFN3O4S/c35-24-10-16-29(43-19-20-5-13-26(14-6-20)39(41)42)23(17-24)18-30-33(40)38-32(22-7-11-25(36)12-8-22)28-15-9-21-3-1-2-4-27(21)31(28)37-34(38)44-30/h1-8,10-14,16-18,32H,9,15,19H2/t32-/m1/s1
InChIKANHSREGKDXIPKV-JGCGQSQUSA-N
TotalMolweight668.542
Molweight668.542
MonoisotopicMass667.057666
CLogP7.0599
CLogS-9.055
H Acceptors7
TotalSurfaceArea440.61
Relative PSA0.19521
PolarSurfaceArea113.02
Druglikeness-5.2868
Mutagenichigh
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.45455
Fragments1
Non HAtoms44
NonCHAtoms10
Electronegative Atoms10
StereoCenters1
Rotatable Bond6
Rings Closures7
Small Rings7
Aromatic Rings4
Aromatic Atoms24
Sp3Atoms7
Symmetricatoms4
Amides1
AcidicOxygens1
StereoConracemate

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