4-[(E)-(13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoic acid
Formula:C28H20N2O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[(E)-(13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoic acid is not a drug-like molecule.
| MolName | 4-[(E)-(13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoic acid |
| MolecularFormula | C28H20N2O3S |
| Smiles | OC(c1ccc(/C=C2/SC3=NC(c4c(CC5)cccc4)=C5C(c4ccccc4)N3C2=O)cc1)=O |
| InChI | InChI=1S/C28H20N2O3S/c31-26-23(16-17-10-12-20(13-11-17)27(32)33)34-28-29-24-21-9-5-4-6-18(21)14-15-22(24)25(30(26)28)19-7-2-1-3-8-19/h1-13,16,25H,14-15H2,(H,32,33)/t25-/m0/s1 |
| InChIK | BVFVVVNTKBLUQV-VWLOTQADSA-N |
| TotalMolweight | 464.544 |
| Molweight | 464.544 |
| MonoisotopicMass | 464.119463 |
| CLogP | 5.2925 |
| CLogS | -6.119 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 332.54 |
| Relative PSA | 0.2157 |
| PolarSurfaceArea | 95.27 |
| Druglikeness | 2.9817 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 4-[(E)-(13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoic acid | 2 - 4-[(E)-(13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoic acid
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