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(E)-3-(furan-2-yl)-N-[[4-[[6-[[2-[[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]sulfonylamino]-1,3-benzothiazol-6-yl]oxy]-1,3-benzothiazol-2-yl]sulfamoyl]phenyl]carbamothioyl]prop-2-enamide

Formula:C42H30N8O9S6 Mutagenic:high Tumorigenic:none Reproductive Effective:high (E)-3-(furan-2-yl)-N-[[4-[[6-[[2-[[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]sulfonylamino]-1,3-benzothiazol-6-yl]oxy]-1,3-benzothiazol-2-yl]sulfamoyl]phenyl]carbamothioyl]prop-2-enamide is not a drug-like molecule.
MolName(E)-3-(furan-2-yl)-N-[[4-[[6-[[2-[[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]sulfonylamino]-1,3-benzothiazol-6-yl]oxy]-1,3-benzothiazol-2-yl]sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
MolecularFormulaC42H30N8O9S6
SmilesO=C(/C=C/c1ccco1)NC(Nc(cc1)ccc1S(Nc1nc(ccc(Oc(cc2)cc3c2nc(NS(c(cc2)ccc2NC(NC(/C=C/c2ccco2)=O)=S)(=O)=O)s3)c2)c2s1)(=O)=O)=S
InChIInChI=1S/C42H30N8O9S6/c51-37(19-11-27-3-1-21-57-27)47-39(60)43-25-5-13-31(14-6-25)64(53,54)49-41-45-33-17-9-29(23-35(33)62-41)59-30-10-18-34-36(24-30)63-42(46-34)50-65(55,56)32-15-7-26(8-16-32)44-40(61)48-38(52)20-12-28-4-2-22-58-28/h1-24H,(H,45,49)(H,46,
InChIKFYCPHHZNSNDACR-UHFFFAOYSA-N
TotalMolweight983.143
Molweight983.143
MonoisotopicMass982.045997
CLogP6.9538
CLogS-12.731
H Acceptors17
H Donors6
TotalSurfaceArea699.88
Relative PSA0.44133
PolarSurfaceArea373.31
Druglikeness3.1262
Mutagenichigh
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functionsthio-amide/urea
Shape Index0.63077
Fragments1
Non HAtoms65
NonCHAtoms23
Electronegative Atoms23
Rotatable Bond12
Rings Closures8
Small Rings8
Aromatic Rings8
Aromatic Atoms40
Sp3Atoms5
Symmetricatoms35
Amides4
Aromatic Nitrogens2
StereoCon

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