1-(4-morpholin-4-ylsulfonylphenyl)-3-[(Z)-[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]thiourea
Formula:C27H28N6O3S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(4-morpholin-4-ylsulfonylphenyl)-3-[(Z)-[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]thiourea is not a drug-like molecule.
| MolName | 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(Z)-[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]thiourea |
| MolecularFormula | C27H28N6O3S2 |
| Smiles | O=S(c(cc1)ccc1NC(N/N=C\c(cc1)ccc1N(CC1)N=C1c1ccccc1)=S)(N1CCOCC1)=O |
| InChI | InChI=1S/C27H28N6O3S2/c34-38(35,32-16-18-36-19-17-32)25-12-8-23(9-13-25)29-27(37)30-28-20-21-6-10-24(11-7-21)33-15-14-26(31-33)22-4-2-1-3-5-22/h1-13,20H,14-19H2,(H2,29,30,37) |
| InChIK | PDBPSUMFAITCCC-UHFFFAOYSA-N |
| TotalMolweight | 548.69 |
| Molweight | 548.69 |
| MonoisotopicMass | 548.166429 |
| CLogP | 4.5812 |
| CLogS | -5.366 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 410.88 |
| Relative PSA | 0.29113 |
| PolarSurfaceArea | 139.1 |
| Druglikeness | 6.8148 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.65789 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 9 |
| Symmetricatoms | 9 |
| Amides | 1 |
| StereoCon |
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1 - 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(Z)-[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]thiourea | 2 - 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(Z)-[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]thiourea
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