(NE)-N-[2-[4-(difluoromethyl)-6-phenylpyrimidin-2-yl]sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]hydroxylamine
Formula:C17H15N3O3F2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(NE)-N-[2-[4-(difluoromethyl)-6-phenylpyrimidin-2-yl]sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]hydroxylamine is a drug-like molecule.
| MolName | (NE)-N-[2-[4-(difluoromethyl)-6-phenylpyrimidin-2-yl]sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]hydroxylamine |
| MolecularFormula | C17H15N3O3F2S |
| Smiles | O/N=C(\C1)/C(OC2)OC2C1Sc1nc(-c2ccccc2)cc(C(F)F)n1 |
| InChI | InChI=1S/C17H15F2N3O3S/c18-15(19)11-6-10(9-4-2-1-3-5-9)20-17(21-11)26-14-7-12(22-23)16-24-8-13(14)25-16/h1-6,13-16,23H,7-8H2/b22-12+ |
| InChIK | ARSOMLNPDAIQKS-WSDLNYQXSA-N |
| TotalMolweight | 379.386 |
| Molweight | 379.386 |
| MonoisotopicMass | 379.080218 |
| CLogP | 3.3879 |
| CLogS | -4.388 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 260.57 |
| Relative PSA | 0.32252 |
| PolarSurfaceArea | 102.13 |
| Druglikeness | -1.218 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 3 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 2 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (NE)-N-[2-[4-(difluoromethyl)-6-phenylpyrimidin-2-yl]sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]hydroxylamine | 2 - (NE)-N-[2-[4-(difluoromethyl)-6-phenylpyrimidin-2-yl]sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]hydroxylamine
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