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(14E)-14-[[3,5-diiodo-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:C34H22N3O4FI2S Mutagenic:none Tumorigenic:none Reproductive Effective:high (14E)-14-[[3,5-diiodo-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-diiodo-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
MolecularFormulaC34H22N3O4FI2S
Smiles[O-][N+](c1ccc(COc(c(I)cc(/C=C2/SC3=NC(c4c(CC5)cccc4)=C5C(c(cc4)ccc4F)N3C2=O)c2)c2I)cc1)=O
InChIInChI=1S/C34H22FI2N3O4S/c35-23-10-7-22(8-11-23)31-26-14-9-21-3-1-2-4-25(21)30(26)38-34-39(31)33(41)29(45-34)17-20-15-27(36)32(28(37)16-20)44-18-19-5-12-24(13-6-19)40(42)43/h1-8,10-13,15-17,31H,9,14,18H2/t31-/m1/s1
InChIKFXMNXLWOKSORKO-WJOKGBTCSA-N
TotalMolweight841.43
Molweight841.43
MonoisotopicMass840.940451
CLogP7.2089
CLogS-10.253
H Acceptors7
TotalSurfaceArea474.54
Relative PSA0.18125
PolarSurfaceArea113.02
Druglikeness-3.0437
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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