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

Formula:C27H17N4O6FS Mutagenic:none Tumorigenic:none Reproductive Effective:high (14E)-11-(4-fluorophenyl)-14-[(4-hydroxy-3,5-dinitrophenyl)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-3,5-dinitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
MolecularFormulaC27H17N4O6FS
Smiles[O-][N+](c1cc(/C=C2/SC3=NC(c4c(CC5)cccc4)=C5C(c(cc4)ccc4F)N3C2=O)cc([N+]([O-])=O)c1O)=O
InChIInChI=1S/C27H17FN4O6S/c28-17-8-5-16(6-9-17)24-19-10-7-15-3-1-2-4-18(15)23(19)29-27-30(24)26(34)22(39-27)13-14-11-20(31(35)36)25(33)21(12-14)32(37)38/h1-6,8-9,11-13,24,33H,7,10H2/t24-/m0/s1
InChIKKXYZLIJJRPCDOJ-DEOSSOPVSA-N
TotalMolweight544.518
Molweight544.518
MonoisotopicMass544.085284
CLogP3.7193
CLogS-7.044
H Acceptors10
H Donors1
TotalSurfaceArea368.48
Relative PSA0.32439
PolarSurfaceArea169.84
Druglikeness-3.317
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.38462
Fragments1
Non HAtoms39
NonCHAtoms12
Electronegative Atoms12
StereoCenters1
Rotatable Bond4
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms7
Symmetricatoms7
Amides1
AcidicOxygens2
StereoConracemate

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