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

Formula:C28H18N3O5ClS Mutagenic:none Tumorigenic:none Reproductive Effective:high (14E)-11-(2-chlorophenyl)-14-[(6-nitro-1,3-benzodioxol-5-yl)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-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
MolecularFormulaC28H18N3O5ClS
Smiles[O-][N+](c1c(/C=C2/SC3=NC(c4c(CC5)cccc4)=C5C(c(cccc4)c4Cl)N3C2=O)cc2OCOc2c1)=O
InChIInChI=1S/C28H18ClN3O5S/c29-20-8-4-3-7-18(20)26-19-10-9-15-5-1-2-6-17(15)25(19)30-28-31(26)27(33)24(38-28)12-16-11-22-23(37-14-36-22)13-21(16)32(34)35/h1-8,11-13,26H,9-10,14H2/t26-/m1/s1
InChIKLTUQFINOHWIOIX-AREMUKBSSA-N
TotalMolweight543.986
Molweight543.986
MonoisotopicMass543.065569
CLogP5.6032
CLogS-8.013
H Acceptors8
TotalSurfaceArea367.79
Relative PSA0.26105
PolarSurfaceArea122.25
Druglikeness-1.9622
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.39474
Fragments1
Non HAtoms38
NonCHAtoms10
Electronegative Atoms10
StereoCenters1
Rotatable Bond3
Rings Closures7
Small Rings7
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms8
Amides1
AcidicOxygens1
StereoConracemate

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