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

Formula:C28H25N6O2ClS Mutagenic:none Tumorigenic:none Reproductive Effective:none (6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is not a drug-like molecule.
MolName(6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
MolecularFormulaC28H25N6O2ClS
SmilesN=C(/C1=C/c2cn(Cc(cccc3)c3Cl)c3c2cccc3)N2N=C(CC(N3CCCCC3)=O)SC2=NC1=O
InChIInChI=1S/C28H25ClN6O2S/c29-22-10-4-2-8-18(22)16-34-17-19(20-9-3-5-11-23(20)34)14-21-26(30)35-28(31-27(21)37)38-24(32-35)15-25(36)33-12-6-1-7-13-33/h2-5,8-11,14,17,30H,1,6-7,12-13,15-16H2
InChIKPZFHCFBQMCVLLD-UHFFFAOYSA-N
TotalMolweight545.066
Molweight545.066
MonoisotopicMass544.144821
CLogP3.2272
CLogS-3.881
H Acceptors8
H Donors1
TotalSurfaceArea392.61
Relative PSA0.24492
PolarSurfaceArea119.42
Druglikeness5.3883
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionstwice activated DB
Shape Index0.52632
Fragments1
Non HAtoms38
NonCHAtoms10
Electronegative Atoms10
Rotatable Bond5
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms15
Sp3Atoms8
Symmetricatoms2
Amides1
Aromatic Nitrogens1
BasicNitrogens1
StereoCon

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