4-[(2Z)-2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzenesulfonic acid
Formula:C15H10N4O3S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[(2Z)-2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzenesulfonic acid is a drug-like molecule.
| MolName | 4-[(2Z)-2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzenesulfonic acid |
| MolecularFormula | C15H10N4O3S2 |
| Smiles | N#C/C(/c1nc(cccc2)c2s1)=N/Nc(cc1)ccc1S(O)(=O)=O |
| InChI | InChI=1S/C15H10N4O3S2/c16-9-13(15-17-12-3-1-2-4-14(12)23-15)19-18-10-5-7-11(8-6-10)24(20,21)22/h1-8,18H,(H,20,21,22) |
| InChIK | MMJPRTHFLGOVBZ-UHFFFAOYSA-N |
| TotalMolweight | 358.401 |
| Molweight | 358.401 |
| MonoisotopicMass | 358.019431 |
| CLogP | 1.8023 |
| CLogS | -2.527 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 253.39 |
| Relative PSA | 0.4323 |
| PolarSurfaceArea | 152.06 |
| Druglikeness | -2.4524 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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