N-[(E)-(4-iodophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
Formula:C17H17N4O5IS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-(4-iodophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline is not a drug-like molecule.
| MolName | N-[(E)-(4-iodophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline |
| MolecularFormula | C17H17N4O5IS |
| Smiles | [O-][N+](c(cc1)cc(S(N2CCOCC2)(=O)=O)c1N/N=C/c(cc1)ccc1I)=O |
| InChI | InChI=1S/C17H17IN4O5S/c18-14-3-1-13(2-4-14)12-19-20-16-6-5-15(22(23)24)11-17(16)28(25,26)21-7-9-27-10-8-21/h1-6,11-12,20H,7-10H2 |
| InChIK | RFGRQWHFKDPKKJ-UHFFFAOYSA-N |
| TotalMolweight | 516.311 |
| Molweight | 516.311 |
| MonoisotopicMass | 515.996439 |
| CLogP | 3.3992 |
| CLogS | -3.831 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 309.61 |
| Relative PSA | 0.30852 |
| PolarSurfaceArea | 125.2 |
| Druglikeness | -3.0386 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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