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(4R,7S,12bS)-7-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]thiazino[3,4-a][2]benzazepine-4-carboxylic acid

Formula:C24H26N2O5S Mutagenic:none Tumorigenic:none Reproductive Effective:none (4R,7S,12bS)-7-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]thiazino[3,4-a][2]benzazepine-4-carboxylic acid is a drug-like molecule.
MolName(4R,7S,12bS)-7-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]thiazino[3,4-a][2]benzazepine-4-carboxylic acid
MolecularFormulaC24H26N2O5S
SmilesOC([C@H](CCc1ccccc1)N[C@@H](Cc1c([C@@H](CSC2)N3[C@@H]2C(O)=O)cccc1)C3=O)=O
InChIInChI=1S/C24H26N2O5S/c27-22-19(25-18(23(28)29)11-10-15-6-2-1-3-7-15)12-16-8-4-5-9-17(16)20-13-32-14-21(24(30)31)26(20)22/h1-9,18-21,25H,10-14H2,(H,28,29)(H,30,31)/t18-,19+,20+,21+/m0/s1
InChIKDIAAFWDWJARFMW-DOIPELPJSA-N
TotalMolweight454.545
Molweight454.545
MonoisotopicMass454.156243
CLogP-0.0772
CLogS-3.259
H Acceptors7
H Donors3
TotalSurfaceArea330.02
Relative PSA0.29641
PolarSurfaceArea132.24
Druglikeness0.26868
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.4375
Fragments1
Non HAtoms32
NonCHAtoms8
Electronegative Atoms8
StereoCenters4
Rotatable Bond7
Rings Closures4
Small Rings4
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms13
Symmetricatoms2
Amides1
Amines1
AlkylAmines1
BasicNitrogens1
AcidicOxygens2
StereoConthis enantiomer

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