[(E)-[1-amino-2-(furan-2-ylmethylsulfonyl)ethylidene]amino] 4-chlorobenzoate
Formula:C14H13N2O5ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[1-amino-2-(furan-2-ylmethylsulfonyl)ethylidene]amino] 4-chlorobenzoate is a drug-like molecule.
| MolName | [(E)-[1-amino-2-(furan-2-ylmethylsulfonyl)ethylidene]amino] 4-chlorobenzoate |
| MolecularFormula | C14H13N2O5ClS |
| Smiles | N/C(/CS(Cc1ccco1)(=O)=O)=N/OC(c(cc1)ccc1Cl)=O |
| InChI | InChI=1S/C14H13ClN2O5S/c15-11-5-3-10(4-6-11)14(18)22-17-13(16)9-23(19,20)8-12-2-1-7-21-12/h1-7H,8-9H2,(H2,16,17) |
| InChIK | QUIVIFWXRZBHNU-UHFFFAOYSA-N |
| TotalMolweight | 356.785 |
| Molweight | 356.785 |
| MonoisotopicMass | 356.02337 |
| CLogP | 1.5837 |
| CLogS | -4.183 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 253.47 |
| Relative PSA | 0.36497 |
| PolarSurfaceArea | 120.34 |
| Druglikeness | -2.7603 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Symmetricatoms | 3 |
| StereoCon |
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1 - [(E)-[1-amino-2-(furan-2-ylmethylsulfonyl)ethylidene]amino] 4-chlorobenzoate | 2 - [(E)-[1-amino-2-(furan-2-ylmethylsulfonyl)ethylidene]amino] 4-chlorobenzoate
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