3,5-dibromo-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
Formula:C17H10N3O5Br2ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
3,5-dibromo-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid is not a drug-like molecule.
| MolName | 3,5-dibromo-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid |
| MolecularFormula | C17H10N3O5Br2ClS |
| Smiles | [O-][N+](c(cc(/C=C/C(NC(Nc(c(C(O)=O)cc(Br)c1)c1Br)=S)=O)cc1)c1Cl)=O |
| InChI | InChI=1S/C17H10Br2ClN3O5S/c18-9-6-10(16(25)26)15(11(19)7-9)22-17(29)21-14(24)4-2-8-1-3-12(20)13(5-8)23(27)28/h1-7H,(H,25,26)(H2,21,22,24,29) |
| InChIK | ODWXLVGRMWXFJX-UHFFFAOYSA-N |
| TotalMolweight | 563.609 |
| Molweight | 563.609 |
| MonoisotopicMass | 560.839641 |
| CLogP | 3.9386 |
| CLogS | -6.92 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 333.35 |
| Relative PSA | 0.36154 |
| PolarSurfaceArea | 156.34 |
| Druglikeness | -7.2388 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 3,5-dibromo-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid | 2 - 3,5-dibromo-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
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