2-[[1,8-diamino-6-[4-(benzenesulfonyl)piperazin-1-yl]-5-cyano-2,7-naphthyridin-2-ium-3-yl]sulfanyl]acetate
Formula:C21H21N7O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[1,8-diamino-6-[4-(benzenesulfonyl)piperazin-1-yl]-5-cyano-2,7-naphthyridin-2-ium-3-yl]sulfanyl]acetate is not a drug-like molecule.
| MolName | 2-[[1,8-diamino-6-[4-(benzenesulfonyl)piperazin-1-yl]-5-cyano-2,7-naphthyridin-2-ium-3-yl]sulfanyl]acetate |
| MolecularFormula | C21H21N7O4S2 |
| Smiles | Nc(c(c1c2)c(N)[nH+]c2SCC([O-])=O)nc(N(CC2)CCN2S(c2ccccc2)(=O)=O)c1C#N |
| InChI | InChI=1S/C21H21N7O4S2/c22-11-15-14-10-16(33-12-17(29)30)25-19(23)18(14)20(24)26-21(15)27-6-8-28(9-7-27)34(31,32)13-4-2-1-3-5-13/h1-5,10H,6-9,12H2,(H2,23,25)(H2,24,26)(H,29,30) |
| InChIK | ZNMLUYFTQXYPQG-UHFFFAOYSA-N |
| TotalMolweight | 499.575 |
| Molweight | 499.575 |
| MonoisotopicMass | 499.109643 |
| CLogP | -1.7756 |
| CLogS | -5.003 |
| H Acceptors | 11 |
| H Donors | 3 |
| TotalSurfaceArea | 340.17 |
| Relative PSA | 0.39851 |
| PolarSurfaceArea | 217.29 |
| Druglikeness | -6.7017 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 1,3-diamino-aryl |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 9 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[[1,8-diamino-6-[4-(benzenesulfonyl)piperazin-1-yl]-5-cyano-2,7-naphthyridin-2-ium-3-yl]sulfanyl]acetate | 2 - 2-[[1,8-diamino-6-[4-(benzenesulfonyl)piperazin-1-yl]-5-cyano-2,7-naphthyridin-2-ium-3-yl]sulfanyl]acetate
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