[(3S)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-quinolin-4-ylmethylideneamino]carbamimidothioate
Formula:C21H15N5O2Cl2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
[(3S)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-quinolin-4-ylmethylideneamino]carbamimidothioate is not a drug-like molecule.
| MolName | [(3S)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-quinolin-4-ylmethylideneamino]carbamimidothioate |
| MolecularFormula | C21H15N5O2Cl2S |
| Smiles | N/C(/S[C@@H](CC(N1c(cc(cc2)Cl)c2Cl)=O)C1=O)=N/N=C\c1ccnc2ccccc12 |
| InChI | InChI=1S/C21H15Cl2N5O2S/c22-13-5-6-15(23)17(9-13)28-19(29)10-18(20(28)30)31-21(24)27-26-11-12-7-8-25-16-4-2-1-3-14(12)16/h1-9,11,18H,10H2,(H2,24,27)/t18-/m1/s1 |
| InChIK | JTJFQQCFFAYSEE-GOSISDBHSA-N |
| TotalMolweight | 472.355 |
| Molweight | 472.355 |
| MonoisotopicMass | 471.032349 |
| CLogP | 5.2282 |
| CLogS | -7.189 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 329.52 |
| Relative PSA | 0.29249 |
| PolarSurfaceArea | 126.31 |
| Druglikeness | 6.1361 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | dimethylene-hydrazine; imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
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1 - [(3S)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-quinolin-4-ylmethylideneamino]carbamimidothioate | 2 - [(3S)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-quinolin-4-ylmethylideneamino]carbamimidothioate
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