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3-[5-[(E)-(13-oxo-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]furan-2-yl]benzoic acid

Formula:C30H20N2O4S2 Mutagenic:high Tumorigenic:high Reproductive Effective:high 3-[5-[(E)-(13-oxo-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]furan-2-yl]benzoic acid is not a drug-like molecule.
MolName3-[5-[(E)-(13-oxo-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]furan-2-yl]benzoic acid
MolecularFormulaC30H20N2O4S2
SmilesOC(c1cccc(-c2ccc(/C=C3/SC4=NC(c5c(CC6)cccc5)=C6C(c5cccs5)N4C3=O)o2)c1)=O
InChIInChI=1S/C30H20N2O4S2/c33-28-25(16-20-11-13-23(36-20)18-6-3-7-19(15-18)29(34)35)38-30-31-26-21-8-2-1-5-17(21)10-12-22(26)27(32(28)30)24-9-4-14-37-24/h1-9,11,13-16,27H,10,12H2,(H,34,35)/t27-/m0/s1
InChIKUXISPFDMTKQIQF-MHZLTWQESA-N
TotalMolweight536.631
Molweight536.631
MonoisotopicMass536.086448
CLogP6.098
CLogS-7.589
H Acceptors6
H Donors1
TotalSurfaceArea377.93
Relative PSA0.281
PolarSurfaceArea136.65
Druglikeness4.3233
Mutagenichigh
Tumorigenichigh
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.47368
Fragments1
Non HAtoms38
NonCHAtoms8
Electronegative Atoms8
StereoCenters1
Rotatable Bond4
Rings Closures7
Small Rings7
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms5
Amides1
AcidicOxygens1
StereoConracemate

Request More Details | 3-[5-[(E)-(13-oxo-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]furan-2-yl]benzoic acid


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