N-[(Z)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
Formula:C25H17N4O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is not a drug-like molecule.
| MolName | N-[(Z)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C25H17N4O3ClS |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c1cn(Cc(cc3)ccc3Cl)c3c1cccc3)=O)c2)=O |
| InChI | InChI=1S/C25H17ClN4O3S/c26-19-7-5-16(6-8-19)14-29-15-18(21-3-1-2-4-22(21)29)13-27-28-25(31)24-12-17-11-20(30(32)33)9-10-23(17)34-24/h1-13,15H,14H2,(H,28,31) |
| InChIK | MLZQOWXKYHAVLB-UHFFFAOYSA-N |
| TotalMolweight | 488.954 |
| Molweight | 488.954 |
| MonoisotopicMass | 488.070988 |
| CLogP | 5.3369 |
| CLogS | -7.244 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 353.94 |
| Relative PSA | 0.26462 |
| PolarSurfaceArea | 120.45 |
| Druglikeness | 2.1485 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide | 2 - N-[(Z)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
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