4-(5,6-diamino-9-cyano-2-oxo-8-pyrrolidin-1-yl-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-3-yl)benzenesulfonamide
Formula:C21H21N8O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-(5,6-diamino-9-cyano-2-oxo-8-pyrrolidin-1-yl-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-3-yl)benzenesulfonamide is not a drug-like molecule.
| MolName | 4-(5,6-diamino-9-cyano-2-oxo-8-pyrrolidin-1-yl-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-3-yl)benzenesulfonamide |
| MolecularFormula | C21H21N8O3S |
| Smiles | Nc(c1c(N)[nH+]c2N3CCCC3)nc(N(C(C3)=O)c(cc4)ccc4S(N)(=O)=O)c3c1c2C#N |
| InChI | InChI=1S/C21H20N8O3S/c22-10-14-16-13-9-15(30)29(11-3-5-12(6-4-11)33(25,31)32)21(13)27-19(24)17(16)18(23)26-20(14)28-7-1-2-8-28/h3-6H,1-2,7-9H2,(H2,23,26)(H2,24,27)(H2,25,31,32)/p+1 |
| InChIK | WKDMBTMYWPEALK-UHFFFAOYSA-O |
| TotalMolweight | 465.517 |
| Molweight | 465.517 |
| MonoisotopicMass | 465.145732 |
| CLogP | -0.6999 |
| CLogS | -7.665 |
| H Acceptors | 11 |
| H Donors | 4 |
| TotalSurfaceArea | 310.17 |
| Relative PSA | 0.38385 |
| PolarSurfaceArea | 194.95 |
| Druglikeness | -0.025037 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 1,3-diamino-aryl |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 6 |
| Symmetricatoms | 5 |
| Amides | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 2 |
| StereoCon |
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1 - 4-(5,6-diamino-9-cyano-2-oxo-8-pyrrolidin-1-yl-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-3-yl)benzenesulfonamide | 2 - 4-(5,6-diamino-9-cyano-2-oxo-8-pyrrolidin-1-yl-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-3-yl)benzenesulfonamide
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