4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)butanamide
Formula:C20H21N7O7S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)butanamide is not a drug-like molecule.
| MolName | 4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)butanamide |
| MolecularFormula | C20H21N7O7S |
| Smiles | [O-][N+](c1cccc(S(N(CC2)CCN2C(CCC(Nc(cc2)nc(N3)c2NC3=O)=O)=O)(=O)=O)c1)=O |
| InChI | InChI=1S/C20H21N7O7S/c28-17(22-16-5-4-15-19(23-16)24-20(30)21-15)6-7-18(29)25-8-10-26(11-9-25)35(33,34)14-3-1-2-13(12-14)27(31)32/h1-5,12H,6-11H2,(H3,21,22,23,24,28,30) |
| InChIK | UWSOJATYGMIAIP-UHFFFAOYSA-N |
| TotalMolweight | 503.495 |
| Molweight | 503.495 |
| MonoisotopicMass | 503.122318 |
| CLogP | -0.1646 |
| CLogS | -3.777 |
| H Acceptors | 14 |
| H Donors | 3 |
| TotalSurfaceArea | 347.82 |
| Relative PSA | 0.4329 |
| PolarSurfaceArea | 195.01 |
| Druglikeness | -2.9062 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 15 |
| Electronegative Atoms | 15 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 3 |
| Amides | 5 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)butanamide | 2 - 4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)butanamide
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