4-[2-[(Z)-[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
Formula:C31H24N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[2-[(Z)-[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is not a drug-like molecule.
| MolName | 4-[2-[(Z)-[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid |
| MolecularFormula | C31H24N4O3S |
| Smiles | OC(c(cc1)ccc1-n1c(/C=C(/C(N2CCc3c[nH]c4c3cccc4)=O)\S/C2=N\c2ccccc2)ccc1)=O |
| InChI | InChI=1S/C31H24N4O3S/c36-29-28(19-25-9-6-17-34(25)24-14-12-21(13-15-24)30(37)38)39-31(33-23-7-2-1-3-8-23)35(29)18-16-22-20-32-27-11-5-4-10-26(22)27/h1-15,17,19-20,32H,16,18H2,(H,37,38) |
| InChIK | IJKKYEOCTWKFJF-UHFFFAOYSA-N |
| TotalMolweight | 532.623 |
| Molweight | 532.623 |
| MonoisotopicMass | 532.156911 |
| CLogP | 4.7944 |
| CLogS | -8.315 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 397.25 |
| Relative PSA | 0.23308 |
| PolarSurfaceArea | 115.99 |
| Druglikeness | 5.3358 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48718 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 26 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[2-[(Z)-[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid | 2 - 4-[2-[(Z)-[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
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