3-nitro-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
Formula:C16H11N4O3Cl5S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
3-nitro-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide is not a drug-like molecule.
| MolName | 3-nitro-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide |
| MolecularFormula | C16H11N4O3Cl5S |
| Smiles | [O-][N+](c1cccc(C(N[C@@H](C(Cl)(Cl)Cl)NC(Nc(cc2)cc(Cl)c2Cl)=S)=O)c1)=O |
| InChI | InChI=1S/C16H11Cl5N4O3S/c17-11-5-4-9(7-12(11)18)22-15(29)24-14(16(19,20)21)23-13(26)8-2-1-3-10(6-8)25(27)28/h1-7,14H,(H,23,26)(H2,22,24,29)/t14-/m1/s1 |
| InChIK | CWIMPPNNPWVYRJ-CQSZACIVSA-N |
| TotalMolweight | 516.619 |
| Molweight | 516.619 |
| MonoisotopicMass | 513.899446 |
| CLogP | 4.3767 |
| CLogS | -6.912 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 341.54 |
| Relative PSA | 0.30989 |
| PolarSurfaceArea | 131.07 |
| Druglikeness | -4.077 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; methanediamine; thio-amide/urea |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - 3-nitro-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide | 2 - 3-nitro-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
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