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-14-ium-13-yl)sulfanyl]acetate
Formula:C19H20N4O3S2
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-14-ium-13-yl)sulfanyl]acetate is a drug-like molecule.
| MolName | 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-14-ium-13-yl)sulfanyl]acetate |
| MolecularFormula | C19H20N4O3S2 |
| Smiles | [O-]C(CSc1c2sc3nc(N4CCOCC4)c(CCCC4)c4c3c2nc[nH+]1)=O |
| InChI | InChI=1S/C19H20N4O3S2/c24-13(25)9-27-19-16-15(20-10-21-19)14-11-3-1-2-4-12(11)17(22-18(14)28-16)23-5-7-26-8-6-23/h10H,1-9H2,(H,24,25) |
| InChIK | CATNHJGBIKKLPW-UHFFFAOYSA-N |
| TotalMolweight | 416.525 |
| Molweight | 416.525 |
| MonoisotopicMass | 416.097681 |
| CLogP | -1.9437 |
| CLogS | -5.055 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 283.62 |
| Relative PSA | 0.35491 |
| PolarSurfaceArea | 146.06 |
| Druglikeness | -3.6823 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 13 |
| Sp3Atoms | 13 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 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-14-ium-13-yl)sulfanyl]acetate | 2 - 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-14-ium-13-yl)sulfanyl]acetate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off