C35H31N3OS | Cheminformatics
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(14Z)-14-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

Formula:C35H31N3OS Mutagenic:none Tumorigenic:none Reproductive Effective:high (14Z)-14-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-phenyl-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(14Z)-14-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
MolecularFormulaC35H31N3OS
SmilesCc1cc(/C=C2\SC3=NC(c4c(CC5)cccc4)=C5C(c4ccccc4)N3C2=O)c(C)n1-c1c(C)cccc1C
InChIInChI=1S/C35H31N3OS/c1-21-11-10-12-22(2)32(21)37-23(3)19-27(24(37)4)20-30-34(39)38-33(26-14-6-5-7-15-26)29-18-17-25-13-8-9-16-28(25)31(29)36-35(38)40-30/h5-16,19-20,33H,17-18H2,1-4H3/t33-/m0/s1
InChIKUMIIAZZZQIGJOM-XIFFEERXSA-N
TotalMolweight541.717
Molweight541.717
MonoisotopicMass541.218782
CLogP7.4759
CLogS-9.843
H Acceptors4
TotalSurfaceArea406.44
Relative PSA0.12907
PolarSurfaceArea62.9
Druglikeness3.2457
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritanthigh
Nasty Functions
Shape Index0.425
Fragments1
Non HAtoms40
NonCHAtoms5
Electronegative Atoms5
StereoCenters1
Rotatable Bond3
Rings Closures7
Small Rings7
Aromatic Rings4
Aromatic Atoms23
Sp3Atoms8
Symmetricatoms5
Amides1
Aromatic Nitrogens1
StereoConracemate

Request More Details | (14Z)-14-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one


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