4-[4-[(3-nitrobenzoyl)carbamothioylamino]anilino]-4-oxobutanoate
Formula:C18H15N4O6S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-[4-[(3-nitrobenzoyl)carbamothioylamino]anilino]-4-oxobutanoate is a drug-like molecule.
| MolName | 4-[4-[(3-nitrobenzoyl)carbamothioylamino]anilino]-4-oxobutanoate |
| MolecularFormula | C18H15N4O6S |
| Smiles | [O-]C(CCC(Nc(cc1)ccc1NC(NC(c1cc([N+]([O-])=O)ccc1)=O)=S)=O)=O |
| InChI | InChI=1S/C18H16N4O6S/c23-15(8-9-16(24)25)19-12-4-6-13(7-5-12)20-18(29)21-17(26)11-2-1-3-14(10-11)22(27)28/h1-7,10H,8-9H2,(H,19,23)(H,24,25)(H2,20,21,26,29)/p-1 |
| InChIK | DDSFPFDUZKFHSD-UHFFFAOYSA-M |
| TotalMolweight | 415.405 |
| Molweight | 415.405 |
| MonoisotopicMass | 415.071231 |
| CLogP | -0.6719 |
| CLogS | -4.49 |
| H Acceptors | 10 |
| H Donors | 3 |
| TotalSurfaceArea | 312.08 |
| Relative PSA | 0.46847 |
| PolarSurfaceArea | 188.27 |
| Druglikeness | -5.1184 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 2 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 4-[4-[(3-nitrobenzoyl)carbamothioylamino]anilino]-4-oxobutanoate | 2 - 4-[4-[(3-nitrobenzoyl)carbamothioylamino]anilino]-4-oxobutanoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off