4-[(5Z)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
Formula:C20H17N3O6S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-[(5Z)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is a drug-like molecule.
| MolName | 4-[(5Z)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid |
| MolecularFormula | C20H17N3O6S |
| Smiles | OC(c(cc1)ccc1N(C(/C(/C(N1)=O)=C\c2ccc(N3CCOCC3)o2)=O)C1=S)=O |
| InChI | InChI=1S/C20H17N3O6S/c24-17-15(11-14-5-6-16(29-14)22-7-9-28-10-8-22)18(25)23(20(30)21-17)13-3-1-12(2-4-13)19(26)27/h1-6,11H,7-10H2,(H,26,27)(H,21,24,30) |
| InChIK | AGALQVUDMSBVCS-UHFFFAOYSA-N |
| TotalMolweight | 427.436 |
| Molweight | 427.436 |
| MonoisotopicMass | 427.083807 |
| CLogP | 1.2101 |
| CLogS | -4.294 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 309.83 |
| Relative PSA | 0.39664 |
| PolarSurfaceArea | 144.41 |
| Druglikeness | 4.9557 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(5Z)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid | 2 - 4-[(5Z)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
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