1-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
Formula:C18H18N5O5ClS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea |
| MolecularFormula | C18H18N5O5ClS2 |
| Smiles | [O-][N+](c(cc(/C=N\NC(Nc(cc1)ccc1S(N1CCOCC1)(=O)=O)=S)cc1)c1Cl)=O |
| InChI | InChI=1S/C18H18ClN5O5S2/c19-16-6-1-13(11-17(16)24(25)26)12-20-22-18(30)21-14-2-4-15(5-3-14)31(27,28)23-7-9-29-10-8-23/h1-6,11-12H,7-10H2,(H2,21,22,30) |
| InChIK | SLCNRCOBOSANBV-UHFFFAOYSA-N |
| TotalMolweight | 483.956 |
| Molweight | 483.956 |
| MonoisotopicMass | 483.043787 |
| CLogP | 2.3194 |
| CLogS | -4.723 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 342.92 |
| Relative PSA | 0.39362 |
| PolarSurfaceArea | 169.32 |
| Druglikeness | -3.1699 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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