N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
Formula:C21H13N5O4S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C21H13N5O4S2 |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c(o1)ccc1Sc1nc(cccc3)c3[nH]1)=O)c2)=O |
| InChI | InChI=1S/C21H13N5O4S2/c27-20(18-10-12-9-13(26(28)29)5-7-17(12)31-18)25-22-11-14-6-8-19(30-14)32-21-23-15-3-1-2-4-16(15)24-21/h1-11H,(H,23,24)(H,25,27) |
| InChIK | UGAJFAKQSVYPGA-UHFFFAOYSA-N |
| TotalMolweight | 463.497 |
| Molweight | 463.497 |
| MonoisotopicMass | 463.040895 |
| CLogP | 3.9797 |
| CLogS | -6.741 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 331.07 |
| Relative PSA | 0.43299 |
| PolarSurfaceArea | 182.64 |
| Druglikeness | 2.5563 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide | 2 - N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
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