(E)-N-[3-(benzenesulfonyl)-1-benzylpyrrolo[3,2-b]quinoxalin-2-yl]-3-(3-nitrophenyl)prop-2-enamide
Formula:C32H23N5O5S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-N-[3-(benzenesulfonyl)-1-benzylpyrrolo[3,2-b]quinoxalin-2-yl]-3-(3-nitrophenyl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-N-[3-(benzenesulfonyl)-1-benzylpyrrolo[3,2-b]quinoxalin-2-yl]-3-(3-nitrophenyl)prop-2-enamide |
| MolecularFormula | C32H23N5O5S |
| Smiles | [O-][N+](c1cccc(/C=C/C(Nc(n(Cc2ccccc2)c2nc3ccccc3nc22)c2S(c2ccccc2)(=O)=O)=O)c1)=O |
| InChI | InChI=1S/C32H23N5O5S/c38-28(19-18-22-12-9-13-24(20-22)37(39)40)35-32-30(43(41,42)25-14-5-2-6-15-25)29-31(34-27-17-8-7-16-26(27)33-29)36(32)21-23-10-3-1-4-11-23/h1-20H,21H2,(H,35,38) |
| InChIK | XLWBFQCRFXLSJH-UHFFFAOYSA-N |
| TotalMolweight | 589.631 |
| Molweight | 589.631 |
| MonoisotopicMass | 589.14199 |
| CLogP | 4.644 |
| CLogS | -7.543 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 430.18 |
| Relative PSA | 0.26108 |
| PolarSurfaceArea | 148.15 |
| Druglikeness | -10.643 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.37209 |
| Fragments | 1 |
| Non HAtoms | 43 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 6 |
| Aromatic Atoms | 31 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-[3-(benzenesulfonyl)-1-benzylpyrrolo[3,2-b]quinoxalin-2-yl]-3-(3-nitrophenyl)prop-2-enamide | 2 - (E)-N-[3-(benzenesulfonyl)-1-benzylpyrrolo[3,2-b]quinoxalin-2-yl]-3-(3-nitrophenyl)prop-2-enamide
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