(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one
Formula:C16H17N3O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one is a drug-like molecule.
| MolName | (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one |
| MolecularFormula | C16H17N3O4S |
| Smiles | O=C(/C(/N1)=C\c(cc2)cc3c2OCO3)N(CN2CCOCC2)C1=S |
| InChI | InChI=1S/C16H17N3O4S/c20-15-12(7-11-1-2-13-14(8-11)23-10-22-13)17-16(24)19(15)9-18-3-5-21-6-4-18/h1-2,7-8H,3-6,9-10H2,(H,17,24) |
| InChIK | GTOBXPCPDPTULD-UHFFFAOYSA-N |
| TotalMolweight | 347.394 |
| Molweight | 347.394 |
| MonoisotopicMass | 347.093977 |
| CLogP | 1.2813 |
| CLogS | -3.188 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 252.55 |
| Relative PSA | 0.35478 |
| PolarSurfaceArea | 95.36 |
| Druglikeness | 3.5391 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | methanediamine; thio-amide/urea |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one | 2 - (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one
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