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(14E)-11-(3-fluorophenyl)-14-[(4-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:C27H18N3O3FS Mutagenic:none Tumorigenic:none Reproductive Effective:high (14E)-11-(3-fluorophenyl)-14-[(4-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 a drug-like molecule.
MolName(14E)-11-(3-fluorophenyl)-14-[(4-nitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
MolecularFormulaC27H18N3O3FS
Smiles[O-][N+](c1ccc(/C=C2/SC3=NC(c4c(CC5)cccc4)=C5C(c4cc(F)ccc4)N3C2=O)cc1)=O
InChIInChI=1S/C27H18FN3O3S/c28-19-6-3-5-18(15-19)25-22-13-10-17-4-1-2-7-21(17)24(22)29-27-30(25)26(32)23(35-27)14-16-8-11-20(12-9-16)31(33)34/h1-9,11-12,14-15,25H,10,13H2/t25-/m0/s1
InChIKBQRMQIRBHZZTCA-VWLOTQADSA-N
TotalMolweight483.522
Molweight483.522
MonoisotopicMass483.10529
CLogP4.9866
CLogS-6.88
H Acceptors6
TotalSurfaceArea338.46
Relative PSA0.22458
PolarSurfaceArea103.79
Druglikeness-3.3336
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.45714
Fragments1
Non HAtoms35
NonCHAtoms8
Electronegative Atoms8
StereoCenters1
Rotatable Bond3
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms5
Symmetricatoms2
Amides1
AcidicOxygens1
StereoConracemate

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