2-[3-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
Formula:C21H15N4O3BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
2-[3-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide is a drug-like molecule.
| MolName | 2-[3-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide |
| MolecularFormula | C21H15N4O3BrS |
| Smiles | NC(Cn1c(cccc2)c2c(/C=C(\C(NC(N2c3cccc(Br)c3)=S)=O)/C2=O)c1)=O |
| InChI | InChI=1S/C21H15BrN4O3S/c22-13-4-3-5-14(9-13)26-20(29)16(19(28)24-21(26)30)8-12-10-25(11-18(23)27)17-7-2-1-6-15(12)17/h1-10H,11H2,(H2,23,27)(H,24,28,30) |
| InChIK | GOUIYLUDWFHKDI-UHFFFAOYSA-N |
| TotalMolweight | 483.345 |
| Molweight | 483.345 |
| MonoisotopicMass | 482.004822 |
| CLogP | 1.9952 |
| CLogS | -4.549 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 316.66 |
| Relative PSA | 0.32928 |
| PolarSurfaceArea | 129.52 |
| Druglikeness | 3.863 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Amides | 3 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[3-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide | 2 - 2-[3-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off