3-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]quinazolin-4-one
Formula:C17H14N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]quinazolin-4-one is a drug-like molecule.
| MolName | 3-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]quinazolin-4-one |
| MolecularFormula | C17H14N4O4S |
| Smiles | [O-][N+](c(cc(/C=N\N(C=Nc1c2cccc1)C2=O)cc1)c1SCCO)=O |
| InChI | InChI=1S/C17H14N4O4S/c22-7-8-26-16-6-5-12(9-15(16)21(24)25)10-19-20-11-18-14-4-2-1-3-13(14)17(20)23/h1-6,9-11,22H,7-8H2 |
| InChIK | BZTJROVBUNDRGE-UHFFFAOYSA-N |
| TotalMolweight | 370.388 |
| Molweight | 370.388 |
| MonoisotopicMass | 370.073576 |
| CLogP | 1.5979 |
| CLogS | -4.832 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 272.12 |
| Relative PSA | 0.36976 |
| PolarSurfaceArea | 136.38 |
| Druglikeness | -0.77552 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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