6-amino-7-(3-methoxypropyl)-13-methyl-5-(4-methylphenyl)sulfonyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one
Formula:C23H25N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-amino-7-(3-methoxypropyl)-13-methyl-5-(4-methylphenyl)sulfonyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one is a drug-like molecule.
| MolName | 6-amino-7-(3-methoxypropyl)-13-methyl-5-(4-methylphenyl)sulfonyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one |
| MolecularFormula | C23H25N4O4S |
| Smiles | Cc(cc1)ccc1S(c(cc12)c(N)[n+](CCCOC)c1N=C(C=CC(C)=C1)N1C2=O)(=O)=O |
| InChI | InChI=1S/C23H24N4O4S/c1-15-5-8-17(9-6-15)32(29,30)19-13-18-22(26(21(19)24)11-4-12-31-3)25-20-10-7-16(2)14-27(20)23(18)28/h5-10,13-14,24H,4,11-12H2,1-3H3/p+1 |
| InChIK | JSBHDOPHYRNHKO-UHFFFAOYSA-O |
| TotalMolweight | 453.542 |
| Molweight | 453.542 |
| MonoisotopicMass | 453.159651 |
| CLogP | -2.1521 |
| CLogS | -4.219 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 330.71 |
| Relative PSA | 0.25615 |
| PolarSurfaceArea | 114.32 |
| Druglikeness | -5.7189 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 6-amino-7-(3-methoxypropyl)-13-methyl-5-(4-methylphenyl)sulfonyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one | 2 - 6-amino-7-(3-methoxypropyl)-13-methyl-5-(4-methylphenyl)sulfonyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one
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