1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
Formula:C22H26N6O6S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea is not a drug-like molecule.
| MolName | 1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea |
| MolecularFormula | C22H26N6O6S2 |
| Smiles | [O-][N+](c1c(/C=N\NC(Nc(cc(cc2)S(N3CCOCC3)(=O)=O)c2N2CCOCC2)=S)cccc1)=O |
| InChI | InChI=1S/C22H26N6O6S2/c29-28(30)20-4-2-1-3-17(20)16-23-25-22(35)24-19-15-18(36(31,32)27-9-13-34-14-10-27)5-6-21(19)26-7-11-33-12-8-26/h1-6,15-16H,7-14H2,(H2,24,25,35) |
| InChIK | SGPWMKSYVASIKV-UHFFFAOYSA-N |
| TotalMolweight | 534.616 |
| Molweight | 534.616 |
| MonoisotopicMass | 534.135524 |
| CLogP | 1.3824 |
| CLogS | -4.09 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 389.34 |
| Relative PSA | 0.38149 |
| PolarSurfaceArea | 181.79 |
| Druglikeness | -2.4614 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.47222 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 14 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea | 2 - 1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
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