N-[(E)-1-(4-bromophenyl)-3-[4-(diaminomethylideneamino)sulfonylanilino]-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
Formula:C21H18N5O4BrS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-1-(4-bromophenyl)-3-[4-(diaminomethylideneamino)sulfonylanilino]-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide is not a drug-like molecule.
| MolName | N-[(E)-1-(4-bromophenyl)-3-[4-(diaminomethylideneamino)sulfonylanilino]-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide |
| MolecularFormula | C21H18N5O4BrS2 |
| Smiles | NC(N)=NS(c(cc1)ccc1NC(/C(/NC(c1cccs1)=O)=C\c(cc1)ccc1Br)=O)(=O)=O |
| InChI | InChI=1S/C21H18BrN5O4S2/c22-14-5-3-13(4-6-14)12-17(26-20(29)18-2-1-11-32-18)19(28)25-15-7-9-16(10-8-15)33(30,31)27-21(23)24/h1-12H,(H,25,28)(H,26,29)(H4,23,24,27) |
| InChIK | RDBHQWKTZWYEOH-UHFFFAOYSA-N |
| TotalMolweight | 548.441 |
| Molweight | 548.441 |
| MonoisotopicMass | 546.998356 |
| CLogP | 3.2392 |
| CLogS | -5.991 |
| H Acceptors | 9 |
| H Donors | 4 |
| TotalSurfaceArea | 359.07 |
| Relative PSA | 0.38987 |
| PolarSurfaceArea | 193.36 |
| Druglikeness | 5.1243 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Amides | 2 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(E)-1-(4-bromophenyl)-3-[4-(diaminomethylideneamino)sulfonylanilino]-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide | 2 - N-[(E)-1-(4-bromophenyl)-3-[4-(diaminomethylideneamino)sulfonylanilino]-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
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