N-[(Z)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-chloro-6-nitro-1-benzothiophene-2-carboxamide
Formula:C17H10N5O4ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-chloro-6-nitro-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-chloro-6-nitro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C17H10N5O4ClS |
| Smiles | N/C(/NC(c(sc1c2ccc([N+]([O-])=O)c1)c2Cl)=O)=N/c1nc(cccc2)c2o1 |
| InChI | InChI=1S/C17H10ClN5O4S/c18-13-9-6-5-8(23(25)26)7-12(9)28-14(13)15(24)21-16(19)22-17-20-10-3-1-2-4-11(10)27-17/h1-7H,(H3,19,20,21,22,24) |
| InChIK | XHXNTLSRSSPPOJ-UHFFFAOYSA-N |
| TotalMolweight | 415.816 |
| Molweight | 415.816 |
| MonoisotopicMass | 415.014202 |
| CLogP | 3.1209 |
| CLogS | -7.045 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 286.4 |
| Relative PSA | 0.44392 |
| PolarSurfaceArea | 167.57 |
| Druglikeness | -2.0926 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; 3-halo-enone |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-chloro-6-nitro-1-benzothiophene-2-carboxamide | 2 - N-[(Z)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-chloro-6-nitro-1-benzothiophene-2-carboxamide
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