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N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

Formula:C26H22N4O7S3 Mutagenic:none Tumorigenic:none Reproductive Effective:none N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is not a drug-like molecule.
MolNameN-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
MolecularFormulaC26H22N4O7S3
Smiles[O-][N+](c(cccc1)c1S(N(Cc1c(C2)cccc1)C2C(NCCN(C(/C(/S1)=C\c2cccs2)=O)C1=O)=O)(=O)=O)=O
InChIInChI=1S/C26H22N4O7S3/c31-24(27-11-12-28-25(32)22(39-26(28)33)15-19-8-5-13-38-19)21-14-17-6-1-2-7-18(17)16-29(21)40(36,37)23-10-4-3-9-20(23)30(34)35/h1-10,13,15,21H,11-12,14,16H2,(H,27,31)/t21-/m0/s1
InChIKOGIHWINKVPQSSY-NRFANRHFSA-N
TotalMolweight598.68
Molweight598.68
MonoisotopicMass598.065061
CLogP1.7721
CLogS-5.145
H Acceptors11
H Donors1
TotalSurfaceArea409.02
Relative PSA0.37781
PolarSurfaceArea211.6
Druglikeness1.8819
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro; limit! methylene-thiazolidine-2,4-dione
Shape Index0.45
Fragments1
Non HAtoms40
NonCHAtoms14
Electronegative Atoms14
StereoCenters1
Rotatable Bond7
Rings Closures5
Small Rings5
Aromatic Rings3
Aromatic Atoms17
Sp3Atoms8
Symmetricatoms1
Amides3
AcidicOxygens1
StereoConracemate

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