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(6Z)-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-6-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

Formula:C29H28N6O3S Mutagenic:none Tumorigenic:none Reproductive Effective:none (6Z)-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-6-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is not a drug-like molecule.
MolName(6Z)-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-6-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
MolecularFormulaC29H28N6O3S
SmilesN=C(/C1=C/c2cn(CCOc3ccccc3)c3c2cccc3)N2N=C(CC(N3CCCCC3)=O)SC2=NC1=O
InChIInChI=1S/C29H28N6O3S/c30-27-23(28(37)31-29-35(27)32-25(39-29)18-26(36)33-13-7-2-8-14-33)17-20-19-34(24-12-6-5-11-22(20)24)15-16-38-21-9-3-1-4-10-21/h1,3-6,9-12,17,19,30H,2,7-8,13-16,18H2
InChIKVPIIOUNLQSDUOL-UHFFFAOYSA-N
TotalMolweight540.646
Molweight540.646
MonoisotopicMass540.194359
CLogP2.5384
CLogS-3.31
H Acceptors9
H Donors1
TotalSurfaceArea400.95
Relative PSA0.26477
PolarSurfaceArea128.65
Druglikeness5.5828
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionstwice activated DB
Shape Index0.5641
Fragments1
Non HAtoms39
NonCHAtoms10
Electronegative Atoms10
Rotatable Bond7
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms15
Sp3Atoms10
Symmetricatoms4
Amides1
Aromatic Nitrogens1
BasicNitrogens1
StereoCon

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