4-chloro-2-[(Z)-[(4-morpholin-4-ylsulfonylphenyl)carbamothioylhydrazinylidene]methyl]-6-nitrophenolate
Formula:C18H17N5O6ClS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-chloro-2-[(Z)-[(4-morpholin-4-ylsulfonylphenyl)carbamothioylhydrazinylidene]methyl]-6-nitrophenolate is not a drug-like molecule.
| MolName | 4-chloro-2-[(Z)-[(4-morpholin-4-ylsulfonylphenyl)carbamothioylhydrazinylidene]methyl]-6-nitrophenolate |
| MolecularFormula | C18H17N5O6ClS2 |
| Smiles | [O-]c(c(/C=N\NC(Nc(cc1)ccc1S(N1CCOCC1)(=O)=O)=S)cc(Cl)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C18H18ClN5O6S2/c19-13-9-12(17(25)16(10-13)24(26)27)11-20-22-18(31)21-14-1-3-15(4-2-14)32(28,29)23-5-7-30-8-6-23/h1-4,9-11,25H,5-8H2,(H2,21,22,31)/p-1 |
| InChIK | XROCZERGBSEKJR-UHFFFAOYSA-M |
| TotalMolweight | 498.947 |
| Molweight | 498.947 |
| MonoisotopicMass | 498.030877 |
| CLogP | 0.3957 |
| CLogS | -4.427 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 350.45 |
| Relative PSA | 0.42591 |
| PolarSurfaceArea | 192.38 |
| Druglikeness | -0.72678 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-chloro-2-[(Z)-[(4-morpholin-4-ylsulfonylphenyl)carbamothioylhydrazinylidene]methyl]-6-nitrophenolate | 2 - 4-chloro-2-[(Z)-[(4-morpholin-4-ylsulfonylphenyl)carbamothioylhydrazinylidene]methyl]-6-nitrophenolate
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