ethyl 2-[4-methyl-2-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate
Formula:C18H20N4O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
ethyl 2-[4-methyl-2-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate is a drug-like molecule.
| MolName | ethyl 2-[4-methyl-2-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate |
| MolecularFormula | C18H20N4O3S2 |
| Smiles | CCOC(Cc1c(C)nc(NC(CSc2nc(cccc3)c3n2C)=O)s1)=O |
| InChI | InChI=1S/C18H20N4O3S2/c1-4-25-16(24)9-14-11(2)19-17(27-14)21-15(23)10-26-18-20-12-7-5-6-8-13(12)22(18)3/h5-8H,4,9-10H2,1-3H3,(H,19,21,23) |
| InChIK | FLBHSQVSGFMXRT-UHFFFAOYSA-N |
| TotalMolweight | 404.514 |
| Molweight | 404.514 |
| MonoisotopicMass | 404.097681 |
| CLogP | 3.4172 |
| CLogS | -3.93 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 302.79 |
| Relative PSA | 0.37716 |
| PolarSurfaceArea | 139.65 |
| Druglikeness | -6.0368 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | limit! thiazol-2-ylamine |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Sp3Atoms | 8 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - ethyl 2-[4-methyl-2-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate | 2 - ethyl 2-[4-methyl-2-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate
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