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(14E)-11-(4-fluorophenyl)-14-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

Formula:C27H17N3O4FIS Mutagenic:none Tumorigenic:none Reproductive Effective:high (14E)-11-(4-fluorophenyl)-14-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-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)-11-(4-fluorophenyl)-14-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
MolecularFormulaC27H17N3O4FIS
Smiles[O-][N+](c1cc(/C=C2/SC3=NC(c4c(CC5)cccc4)=C5C(c(cc4)ccc4F)N3C2=O)cc(I)c1O)=O
InChIInChI=1S/C27H17FIN3O4S/c28-17-8-5-16(6-9-17)24-19-10-7-15-3-1-2-4-18(15)23(19)30-27-31(24)26(34)22(37-27)13-14-11-20(29)25(33)21(12-14)32(35)36/h1-6,8-9,11-13,24,33H,7,10H2/t24-/m1/s1
InChIKJIURSMXRPSUOMS-XMMPIXPASA-N
TotalMolweight625.413
Molweight625.413
MonoisotopicMass624.996853
CLogP5.078
CLogS-7.6
H Acceptors7
H Donors1
TotalSurfaceArea371.09
Relative PSA0.24013
PolarSurfaceArea124.02
Druglikeness-2.865
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.40541
Fragments1
Non HAtoms37
NonCHAtoms10
Electronegative Atoms10
StereoCenters1
Rotatable Bond3
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms6
Symmetricatoms2
Amides1
AcidicOxygens1
StereoConracemate

Request More Details | (14E)-11-(4-fluorophenyl)-14-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one


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