[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-quinolin-4-ylmethylideneamino]carbamimidothioate
Formula:C21H16N5O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-quinolin-4-ylmethylideneamino]carbamimidothioate is a drug-like molecule.
| MolName | [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-quinolin-4-ylmethylideneamino]carbamimidothioate |
| MolecularFormula | C21H16N5O2BrS |
| Smiles | N/C(/S[C@@H](CC(N1c(cc2)ccc2Br)=O)C1=O)=N/N=C\c1ccnc2ccccc12 |
| InChI | InChI=1S/C21H16BrN5O2S/c22-14-5-7-15(8-6-14)27-19(28)11-18(20(27)29)30-21(23)26-25-12-13-9-10-24-17-4-2-1-3-16(13)17/h1-10,12,18H,11H2,(H2,23,26)/t18-/m1/s1 |
| InChIK | BOLKLTVHHLWMQK-GOSISDBHSA-N |
| TotalMolweight | 482.361 |
| Molweight | 482.361 |
| MonoisotopicMass | 481.020806 |
| CLogP | 4.7414 |
| CLogS | -6.551 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 317.31 |
| Relative PSA | 0.30374 |
| PolarSurfaceArea | 126.31 |
| Druglikeness | 4.3111 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | dimethylene-hydrazine; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-quinolin-4-ylmethylideneamino]carbamimidothioate | 2 - [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-quinolin-4-ylmethylideneamino]carbamimidothioate
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