(E)-2-(benzenesulfonyl)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
Formula:C27H23N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(benzenesulfonyl)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(benzenesulfonyl)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile |
| MolecularFormula | C27H23N5O3S |
| Smiles | N#C/C(/S(c1ccccc1)(=O)=O)=C\C1=C(N(CC2)CCN2c2ccccc2)N=C(C=CC=C2)N2C1=O |
| InChI | InChI=1S/C27H23N5O3S/c28-20-23(36(34,35)22-11-5-2-6-12-22)19-24-26(29-25-13-7-8-14-32(25)27(24)33)31-17-15-30(16-18-31)21-9-3-1-4-10-21/h1-14,19H,15-18H2 |
| InChIK | LEXHNDNAPNGTCD-UHFFFAOYSA-N |
| TotalMolweight | 497.578 |
| Molweight | 497.578 |
| MonoisotopicMass | 497.15216 |
| CLogP | 2.1173 |
| CLogS | -5.609 |
| H Acceptors | 8 |
| TotalSurfaceArea | 370.1 |
| Relative PSA | 0.20897 |
| PolarSurfaceArea | 105.46 |
| Druglikeness | -4.2268 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.47222 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 7 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-2-(benzenesulfonyl)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile | 2 - (E)-2-(benzenesulfonyl)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
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