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(14E)-14-[[3,5-dibromo-4-[(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:C34H22N3O4Br2FS Mutagenic:none Tumorigenic:none Reproductive Effective:high (14E)-14-[[3,5-dibromo-4-[(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-[[3,5-dibromo-4-[(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
MolecularFormulaC34H22N3O4Br2FS
Smiles[O-][N+](c1ccc(COc(c(Br)cc(/C=C2/SC3=NC(c4c(CC5)cccc4)=C5C(c(cc4)ccc4F)N3C2=O)c2)c2Br)cc1)=O
InChIInChI=1S/C34H22Br2FN3O4S/c35-27-15-20(16-28(36)32(27)44-18-19-5-12-24(13-6-19)40(42)43)17-29-33(41)39-31(22-7-10-23(37)11-8-22)26-14-9-21-3-1-2-4-25(21)30(26)38-34(39)45-29/h1-8,10-13,15-17,31H,9,14,18H2/t31-/m1/s1
InChIKKIJLPEKHZWVIST-WJOKGBTCSA-N
TotalMolweight747.438
Molweight747.438
MonoisotopicMass744.968177
CLogP7.7851
CLogS-9.889
H Acceptors7
TotalSurfaceArea459.24
Relative PSA0.18729
PolarSurfaceArea113.02
Druglikeness-5.2868
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.48889
Fragments1
Non HAtoms45
NonCHAtoms11
Electronegative Atoms11
StereoCenters1
Rotatable Bond6
Rings Closures7
Small Rings7
Aromatic Rings4
Aromatic Atoms24
Sp3Atoms7
Symmetricatoms7
Amides1
AcidicOxygens1
StereoConracemate

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