6-amino-5-(4-chlorophenyl)sulfonyl-11-methyl-7-propyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one
Formula:C21H20N4O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-amino-5-(4-chlorophenyl)sulfonyl-11-methyl-7-propyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one is a drug-like molecule.
| MolName | 6-amino-5-(4-chlorophenyl)sulfonyl-11-methyl-7-propyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one |
| MolecularFormula | C21H20N4O3ClS |
| Smiles | CCC[n+](c(N)c(cc12)S(c(cc3)ccc3Cl)(=O)=O)c1N=C(C(C)=CC=C1)N1C2=O |
| InChI | InChI=1S/C21H19ClN4O3S/c1-3-10-25-18(23)17(30(28,29)15-8-6-14(22)7-9-15)12-16-20(25)24-19-13(2)5-4-11-26(19)21(16)27/h4-9,11-12,23H,3,10H2,1-2H3/p+1 |
| InChIK | NDCKAWUJSHMJGQ-UHFFFAOYSA-O |
| TotalMolweight | 443.934 |
| Molweight | 443.934 |
| MonoisotopicMass | 443.094463 |
| CLogP | -1.3912 |
| CLogS | -4.99 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 310.11 |
| Relative PSA | 0.24091 |
| PolarSurfaceArea | 105.09 |
| Druglikeness | 2.5948 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 6-amino-5-(4-chlorophenyl)sulfonyl-11-methyl-7-propyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one | 2 - 6-amino-5-(4-chlorophenyl)sulfonyl-11-methyl-7-propyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one
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