(5E)-1-naphthalen-1-yl-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Formula:C26H22N4O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(5E)-1-naphthalen-1-yl-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is a drug-like molecule.
| MolName | (5E)-1-naphthalen-1-yl-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione |
| MolecularFormula | C26H22N4O4S |
| Smiles | [O-][N+](c(cc(/C=C(\C(NC(N1c2cccc3ccccc23)=S)=O)/C1=O)cc1)c1N1CCCCC1)=O |
| InChI | InChI=1S/C26H22N4O4S/c31-24-20(15-17-11-12-22(23(16-17)30(33)34)28-13-4-1-5-14-28)25(32)29(26(35)27-24)21-10-6-8-18-7-2-3-9-19(18)21/h2-3,6-12,15-16H,1,4-5,13-14H2,(H,27,31,35) |
| InChIK | TXOCWWCFRKWZNO-UHFFFAOYSA-N |
| TotalMolweight | 486.551 |
| Molweight | 486.551 |
| MonoisotopicMass | 486.136176 |
| CLogP | 3.6217 |
| CLogS | -7.029 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 358.07 |
| Relative PSA | 0.28782 |
| PolarSurfaceArea | 130.56 |
| Druglikeness | -1.9536 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro; thio-amide/urea |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-1-naphthalen-1-yl-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione | 2 - (5E)-1-naphthalen-1-yl-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
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