1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-pyridin-3-ylmethylideneamino]thiourea
Formula:C21H26N6O4S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-pyridin-3-ylmethylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-pyridin-3-ylmethylideneamino]thiourea |
| MolecularFormula | C21H26N6O4S2 |
| Smiles | O=S(c(cc1)cc(NC(N/N=C\c2cnccc2)=S)c1N1CCOCC1)(N1CCOCC1)=O |
| InChI | InChI=1S/C21H26N6O4S2/c28-33(29,27-8-12-31-13-9-27)18-3-4-20(26-6-10-30-11-7-26)19(14-18)24-21(32)25-23-16-17-2-1-5-22-15-17/h1-5,14-16H,6-13H2,(H2,24,25,32) |
| InChIK | LTSWLIMUTBPCJJ-UHFFFAOYSA-N |
| TotalMolweight | 490.607 |
| Molweight | 490.607 |
| MonoisotopicMass | 490.145694 |
| CLogP | 1.3031 |
| CLogS | -2.835 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 364.43 |
| Relative PSA | 0.3542 |
| PolarSurfaceArea | 148.86 |
| Druglikeness | 5.1109 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 13 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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