N-(4-morpholin-4-ylsulfonylphenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide
Formula:C23H28N4O5S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-(4-morpholin-4-ylsulfonylphenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide is not a drug-like molecule.
| MolName | N-(4-morpholin-4-ylsulfonylphenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide |
| MolecularFormula | C23H28N4O5S3 |
| Smiles | O=S(/C=C/c1ccccc1)(N(CC1)CCN1C(Nc(cc1)ccc1S(N1CCOCC1)(=O)=O)=S)=O |
| InChI | InChI=1S/C23H28N4O5S3/c28-34(29,19-10-20-4-2-1-3-5-20)26-13-11-25(12-14-26)23(33)24-21-6-8-22(9-7-21)35(30,31)27-15-17-32-18-16-27/h1-10,19H,11-18H2,(H,24,33) |
| InChIK | GBVOAXRZHIIGGO-UHFFFAOYSA-N |
| TotalMolweight | 536.696 |
| Molweight | 536.696 |
| MonoisotopicMass | 536.122181 |
| CLogP | 2.2716 |
| CLogS | -3.012 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 384.83 |
| Relative PSA | 0.30473 |
| PolarSurfaceArea | 148.11 |
| Druglikeness | 3.2287 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.62857 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Symmetricatoms | 10 |
| Amides | 2 |
| StereoCon |
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