3-[(Z)-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol
Formula:C23H17N5O3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol is a drug-like molecule.
| MolName | 3-[(Z)-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol |
| MolecularFormula | C23H17N5O3S |
| Smiles | Nc(n(c1nc2ccccc2nc11)/N=C\c2cc(O)ccc2)c1S(c1ccccc1)(=O)=O |
| InChI | InChI=1S/C23H17N5O3S/c24-22-21(32(30,31)17-9-2-1-3-10-17)20-23(27-19-12-5-4-11-18(19)26-20)28(22)25-14-15-7-6-8-16(29)13-15/h1-14,29H,24H2 |
| InChIK | ISIPAHVMEJHZSV-UHFFFAOYSA-N |
| TotalMolweight | 443.486 |
| Molweight | 443.486 |
| MonoisotopicMass | 443.10521 |
| CLogP | 3.3744 |
| CLogS | -8.272 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 316.91 |
| Relative PSA | 0.30693 |
| PolarSurfaceArea | 131.84 |
| Druglikeness | -4.5719 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 3-[(Z)-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol | 2 - 3-[(Z)-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol
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