1-[(Z)-(3-nitrophenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine
Formula:C21H14N6O4S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
1-[(Z)-(3-nitrophenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine is a drug-like molecule.
| MolName | 1-[(Z)-(3-nitrophenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine |
| MolecularFormula | C21H14N6O4S2 |
| Smiles | Nc(n(c1nc2ccccc2nc11)/N=C\c2cc([N+]([O-])=O)ccc2)c1S(c1cccs1)(=O)=O |
| InChI | InChI=1S/C21H14N6O4S2/c22-20-19(33(30,31)17-9-4-10-32-17)18-21(25-16-8-2-1-7-15(16)24-18)26(20)23-12-13-5-3-6-14(11-13)27(28)29/h1-12H,22H2 |
| InChIK | UJMVYBPMWKDEMP-UHFFFAOYSA-N |
| TotalMolweight | 478.512 |
| Molweight | 478.512 |
| MonoisotopicMass | 478.051794 |
| CLogP | 2.7876 |
| CLogS | -8.945 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 330.17 |
| Relative PSA | 0.40873 |
| PolarSurfaceArea | 185.67 |
| Druglikeness | -1.2172 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.42424 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 3 |
| Symmetricatoms | 1 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-[(Z)-(3-nitrophenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine | 2 - 1-[(Z)-(3-nitrophenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine
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