(E)-N-[3-(benzenesulfonyl)-1-cyclohexylpyrrolo[3,2-b]quinoxalin-2-yl]-3-(3-nitrophenyl)prop-2-enamide
Formula:C31H27N5O5S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-N-[3-(benzenesulfonyl)-1-cyclohexylpyrrolo[3,2-b]quinoxalin-2-yl]-3-(3-nitrophenyl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-N-[3-(benzenesulfonyl)-1-cyclohexylpyrrolo[3,2-b]quinoxalin-2-yl]-3-(3-nitrophenyl)prop-2-enamide |
| MolecularFormula | C31H27N5O5S |
| Smiles | [O-][N+](c1cccc(/C=C/C(Nc(n(C2CCCCC2)c2nc3ccccc3nc22)c2S(c2ccccc2)(=O)=O)=O)c1)=O |
| InChI | InChI=1S/C31H27N5O5S/c37-27(19-18-21-10-9-13-23(20-21)36(38)39)34-31-29(42(40,41)24-14-5-2-6-15-24)28-30(35(31)22-11-3-1-4-12-22)33-26-17-8-7-16-25(26)32-28/h2,5-10,13-20,22H,1,3-4,11-12H2,(H,34,37) |
| InChIK | RUGBTFGKYCEYKR-UHFFFAOYSA-N |
| TotalMolweight | 581.651 |
| Molweight | 581.651 |
| MonoisotopicMass | 581.17329 |
| CLogP | 5.1303 |
| CLogS | -7.569 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 424.46 |
| Relative PSA | 0.2646 |
| PolarSurfaceArea | 148.15 |
| Druglikeness | -16.901 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.38095 |
| Fragments | 1 |
| Non HAtoms | 42 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 8 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-[3-(benzenesulfonyl)-1-cyclohexylpyrrolo[3,2-b]quinoxalin-2-yl]-3-(3-nitrophenyl)prop-2-enamide | 2 - (E)-N-[3-(benzenesulfonyl)-1-cyclohexylpyrrolo[3,2-b]quinoxalin-2-yl]-3-(3-nitrophenyl)prop-2-enamide
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