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2-(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-9-ium-13-yl)-1-(4-nitrophenyl)ethanone

Formula:C25H24N5O4S Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-9-ium-13-yl)-1-(4-nitrophenyl)ethanone is a drug-like molecule.
MolName2-(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-9-ium-13-yl)-1-(4-nitrophenyl)ethanone
MolecularFormulaC25H24N5O4S
Smiles[O-][N+](c(cc1)ccc1C(Cc1c2sc3[nH+]c(N4CCOCC4)c(CCCC4)c4c3c2ncn1)=O)=O
InChIInChI=1S/C25H23N5O4S/c31-20(15-5-7-16(8-6-15)30(32)33)13-19-23-22(27-14-26-19)21-17-3-1-2-4-18(17)24(28-25(21)35-23)29-9-11-34-12-10-29/h5-8,14H,1-4,9-13H2/p+1
InChIKWIMGGGYTWBNKEN-UHFFFAOYSA-O
TotalMolweight490.563
Molweight490.563
MonoisotopicMass490.1549
CLogP2.5714
CLogS-7.04
H Acceptors9
H Donors1
TotalSurfaceArea342.03
Relative PSA0.29035
PolarSurfaceArea143.52
Druglikeness-8.3592
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.51429
Fragments1
Non HAtoms35
NonCHAtoms10
Electronegative Atoms10
Rotatable Bond5
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms19
Sp3Atoms12
Symmetricatoms4
Aromatic Nitrogens3
BasicNitrogens1
AcidicOxygens1
StereoCon

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