3-nitro-4-[(2Z)-2-[(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylidene]hydrazinyl]benzenesulfonamide
Formula:C19H20N6O4S3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3-nitro-4-[(2Z)-2-[(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylidene]hydrazinyl]benzenesulfonamide is a drug-like molecule.
| MolName | 3-nitro-4-[(2Z)-2-[(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylidene]hydrazinyl]benzenesulfonamide |
| MolecularFormula | C19H20N6O4S3 |
| Smiles | NS(c(cc1)cc([N+]([O-])=O)c1N/N=C\c1c(-c2cccs2)nc(N2CCCCC2)s1)(=O)=O |
| InChI | InChI=1S/C19H20N6O4S3/c20-32(28,29)13-6-7-14(15(11-13)25(26)27)23-21-12-17-18(16-5-4-10-30-16)22-19(31-17)24-8-2-1-3-9-24/h4-7,10-12,23H,1-3,8-9H2,(H2,20,28,29) |
| InChIK | GRZIYQQMAZLROG-UHFFFAOYSA-N |
| TotalMolweight | 492.604 |
| Molweight | 492.604 |
| MonoisotopicMass | 492.070814 |
| CLogP | 4.9975 |
| CLogS | -6.042 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 346.01 |
| Relative PSA | 0.44068 |
| PolarSurfaceArea | 211.36 |
| Druglikeness | -2.2618 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-nitro-4-[(2Z)-2-[(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylidene]hydrazinyl]benzenesulfonamide | 2 - 3-nitro-4-[(2Z)-2-[(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylidene]hydrazinyl]benzenesulfonamide
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