[2-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
Formula:C27H28N4O9S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[2-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate is not a drug-like molecule.
| MolName | [2-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate |
| MolecularFormula | C27H28N4O9S |
| Smiles | N#C/C(/C(OCC(Nc(cc(cc1)S(N2CCOCC2)(=O)=O)c1N1CCOCC1)=O)=O)=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C27H28N4O9S/c28-16-20(13-19-1-4-24-25(14-19)40-18-39-24)27(33)38-17-26(32)29-22-15-21(41(34,35)31-7-11-37-12-8-31)2-3-23(22)30-5-9-36-10-6-30/h1-4,13-15H,5-12,17-18H2,(H,29,32) |
| InChIK | UBRSYOYWKXIONF-UHFFFAOYSA-N |
| TotalMolweight | 584.604 |
| Molweight | 584.604 |
| MonoisotopicMass | 584.157701 |
| CLogP | 1.3694 |
| CLogS | -3.693 |
| H Acceptors | 13 |
| H Donors | 1 |
| TotalSurfaceArea | 422.68 |
| Relative PSA | 0.3236 |
| PolarSurfaceArea | 165.11 |
| Druglikeness | 1.2503 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.4878 |
| Fragments | 1 |
| Non HAtoms | 41 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 17 |
| Symmetricatoms | 5 |
| Amides | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
Click to Load Molecule:
1 - [2-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate | 2 - [2-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
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