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

Formula:C34H22N4O6I2S Mutagenic:none Tumorigenic:none Reproductive Effective:high (14E)-14-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(3-nitrophenyl)-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)-14-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
MolecularFormulaC34H22N4O6I2S
Smiles[O-][N+](c1ccc(COc(c(I)cc(/C=C2/SC3=NC(c4c(CC5)cccc4)=C5C(c4cc([N+]([O-])=O)ccc4)N3C2=O)c2)c2I)cc1)=O
InChIInChI=1S/C34H22I2N4O6S/c35-27-14-20(15-28(36)32(27)46-18-19-8-11-23(12-9-19)39(42)43)16-29-33(41)38-31(22-5-3-6-24(17-22)40(44)45)26-13-10-21-4-1-2-7-25(21)30(26)37-34(38)47-29/h1-9,11-12,14-17,31H,10,13,18H2/t31-/m1/s1
InChIKKSQULDNYTGSKQM-WJOKGBTCSA-N
TotalMolweight868.437
Molweight868.437
MonoisotopicMass867.934952
CLogP6.1865
CLogS-10.399
H Acceptors10
TotalSurfaceArea491.86
Relative PSA0.23671
PolarSurfaceArea158.84
Druglikeness-1.7037
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.46809
Fragments1
Non HAtoms47
NonCHAtoms13
Electronegative Atoms13
StereoCenters1
Rotatable Bond7
Rings Closures7
Small Rings7
Aromatic Rings4
Aromatic Atoms24
Sp3Atoms8
Symmetricatoms5
Amides1
AcidicOxygens2
StereoConracemate

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