2-[3-[(E)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide
Formula:C27H20N4O3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
2-[3-[(E)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide is a drug-like molecule.
| MolName | 2-[3-[(E)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide |
| MolecularFormula | C27H20N4O3S |
| Smiles | O=C(Cn1c(cccc2)c2c(/C=C(\C(NC(N2c3ccccc3)=S)=O)/C2=O)c1)Nc1ccccc1 |
| InChI | InChI=1S/C27H20N4O3S/c32-24(28-19-9-3-1-4-10-19)17-30-16-18(21-13-7-8-14-23(21)30)15-22-25(33)29-27(35)31(26(22)34)20-11-5-2-6-12-20/h1-16H,17H2,(H,28,32)(H,29,33,35) |
| InChIK | HJKZPYIZQLCQOV-UHFFFAOYSA-N |
| TotalMolweight | 480.547 |
| Molweight | 480.547 |
| MonoisotopicMass | 480.125611 |
| CLogP | 3.3302 |
| CLogS | -5.138 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 360.73 |
| Relative PSA | 0.27849 |
| PolarSurfaceArea | 115.53 |
| Druglikeness | 4.8357 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 3 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-[3-[(E)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide | 2 - 2-[3-[(E)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide
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