3-(benzenesulfonyl)-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine
Formula:C23H16N6O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3-(benzenesulfonyl)-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine is a drug-like molecule.
| MolName | 3-(benzenesulfonyl)-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine |
| MolecularFormula | C23H16N6O4S |
| Smiles | Nc(n(c1nc2ccccc2nc11)/N=C\c2cc([N+]([O-])=O)ccc2)c1S(c1ccccc1)(=O)=O |
| InChI | InChI=1S/C23H16N6O4S/c24-22-21(34(32,33)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(13-15)29(30)31/h1-14H,24H2 |
| InChIK | HGDHAEIFORGIMF-UHFFFAOYSA-N |
| TotalMolweight | 472.484 |
| Molweight | 472.484 |
| MonoisotopicMass | 472.095374 |
| CLogP | 2.7985 |
| CLogS | -9.028 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 334.23 |
| Relative PSA | 0.34285 |
| PolarSurfaceArea | 157.43 |
| Druglikeness | -9.9146 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.44118 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-(benzenesulfonyl)-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine | 2 - 3-(benzenesulfonyl)-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine
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