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(14E)-11-(2-chlorophenyl)-14-[(2-hydroxy-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:C27H18N3O4ClS Mutagenic:none Tumorigenic:none Reproductive Effective:high (14E)-11-(2-chlorophenyl)-14-[(2-hydroxy-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-(2-chlorophenyl)-14-[(2-hydroxy-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
MolecularFormulaC27H18N3O4ClS
Smiles[O-][N+](c(cc1)cc(/C=C2/SC3=NC(c4c(CC5)cccc4)=C5C(c(cccc4)c4Cl)N3C2=O)c1O)=O
InChIInChI=1S/C27H18ClN3O4S/c28-21-8-4-3-7-19(21)25-20-11-9-15-5-1-2-6-18(15)24(20)29-27-30(25)26(33)23(36-27)14-16-13-17(31(34)35)10-12-22(16)32/h1-8,10,12-14,25,32H,9,11H2/t25-/m1/s1
InChIKZRBFBSWTNHUGRD-RUZDIDTESA-N
TotalMolweight515.976
Molweight515.976
MonoisotopicMass515.070654
CLogP5.1461
CLogS-7.006
H Acceptors7
H Donors1
TotalSurfaceArea353.88
Relative PSA0.25181
PolarSurfaceArea124.02
Druglikeness-1.9183
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.41667
Fragments1
Non HAtoms36
NonCHAtoms9
Electronegative Atoms9
StereoCenters1
Rotatable Bond3
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms6
Amides1
AcidicOxygens1
StereoConracemate

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