1-(4-morpholin-4-ylsulfonylphenyl)-3-[(Z)-pyridin-4-ylmethylideneamino]thiourea
Formula:C17H19N5O3S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(4-morpholin-4-ylsulfonylphenyl)-3-[(Z)-pyridin-4-ylmethylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(Z)-pyridin-4-ylmethylideneamino]thiourea |
| MolecularFormula | C17H19N5O3S2 |
| Smiles | O=S(c(cc1)ccc1NC(N/N=C\c1ccncc1)=S)(N1CCOCC1)=O |
| InChI | InChI=1S/C17H19N5O3S2/c23-27(24,22-9-11-25-12-10-22)16-3-1-15(2-4-16)20-17(26)21-19-13-14-5-7-18-8-6-14/h1-8,13H,9-12H2,(H2,20,21,26) |
| InChIK | QNAXKOLJDDGPOP-UHFFFAOYSA-N |
| TotalMolweight | 405.502 |
| Molweight | 405.502 |
| MonoisotopicMass | 405.09293 |
| CLogP | 1.6341 |
| CLogS | -2.732 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 302.59 |
| Relative PSA | 0.3818 |
| PolarSurfaceArea | 136.39 |
| Druglikeness | 4.1288 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 7 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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