[(E)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]thiourea
Formula:C17H13N5O2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(E)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | [(E)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]thiourea |
| MolecularFormula | C17H13N5O2S2 |
| Smiles | NC(N/N=C/c(cc1)cc([N+]([O-])=O)c1Sc1cccc2cccnc12)=S |
| InChI | InChI=1S/C17H13N5O2S2/c18-17(25)21-20-10-11-6-7-14(13(9-11)22(23)24)26-15-5-1-3-12-4-2-8-19-16(12)15/h1-10H,(H3,18,21,25) |
| InChIK | UABVPQDIMMBSFE-UHFFFAOYSA-N |
| TotalMolweight | 383.455 |
| Molweight | 383.455 |
| MonoisotopicMass | 383.051065 |
| CLogP | 2.7475 |
| CLogS | -5.85 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 284.99 |
| Relative PSA | 0.43903 |
| PolarSurfaceArea | 166.51 |
| Druglikeness | -2.6645 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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