1-[(E)-3-(benzenesulfonyl)-2-(benzenesulfonylmethyl)-5-(benzotriazol-1-yl)pent-4-enyl]benzotriazole
Formula:C30H26N6O4S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
1-[(E)-3-(benzenesulfonyl)-2-(benzenesulfonylmethyl)-5-(benzotriazol-1-yl)pent-4-enyl]benzotriazole is not a drug-like molecule.
| MolName | 1-[(E)-3-(benzenesulfonyl)-2-(benzenesulfonylmethyl)-5-(benzotriazol-1-yl)pent-4-enyl]benzotriazole |
| MolecularFormula | C30H26N6O4S2 |
| Smiles | O=S(CC(Cn1nnc2c1cccc2)C(/C=C/n1nnc2c1cccc2)S(c1ccccc1)(=O)=O)(c1ccccc1)=O |
| InChI | InChI=1S/C30H26N6O4S2/c37-41(38,24-11-3-1-4-12-24)22-23(21-36-29-18-10-8-16-27(29)32-34-36)30(42(39,40)25-13-5-2-6-14-25)19-20-35-28-17-9-7-15-26(28)31-33-35/h1-20,23,30H,21-22H2 |
| InChIK | LTYXODSDFONRPZ-UHFFFAOYSA-N |
| TotalMolweight | 598.706 |
| Molweight | 598.706 |
| MonoisotopicMass | 598.145694 |
| CLogP | 2.7832 |
| CLogS | -6.348 |
| H Acceptors | 10 |
| TotalSurfaceArea | 431.36 |
| Relative PSA | 0.26609 |
| PolarSurfaceArea | 146.46 |
| Druglikeness | -14.919 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.35714 |
| Fragments | 1 |
| Non HAtoms | 42 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 2 |
| Rotatable Bond | 10 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 6 |
| Aromatic Atoms | 30 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 6 |
| StereoCon | unknown chirality |
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1 - 1-[(E)-3-(benzenesulfonyl)-2-(benzenesulfonylmethyl)-5-(benzotriazol-1-yl)pent-4-enyl]benzotriazole | 2 - 1-[(E)-3-(benzenesulfonyl)-2-(benzenesulfonylmethyl)-5-(benzotriazol-1-yl)pent-4-enyl]benzotriazole
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