1-[4-[4-(chloromethylsulfonyl)-2-nitroanilino]phenyl]-3-(diaminomethylidene)urea
Formula:C15H15N6O5ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
1-[4-[4-(chloromethylsulfonyl)-2-nitroanilino]phenyl]-3-(diaminomethylidene)urea is not a drug-like molecule.
| MolName | 1-[4-[4-(chloromethylsulfonyl)-2-nitroanilino]phenyl]-3-(diaminomethylidene)urea |
| MolecularFormula | C15H15N6O5ClS |
| Smiles | NC(N)=NC(Nc(cc1)ccc1Nc(ccc(S(CCl)(=O)=O)c1)c1[N+]([O-])=O)=O |
| InChI | InChI=1S/C15H15ClN6O5S/c16-8-28(26,27)11-5-6-12(13(7-11)22(24)25)19-9-1-3-10(4-2-9)20-15(23)21-14(17)18/h1-7,19H,8H2,(H5,17,18,20,21,23) |
| InChIK | KKIIUCLMRARLDS-UHFFFAOYSA-N |
| TotalMolweight | 426.84 |
| Molweight | 426.84 |
| MonoisotopicMass | 426.051316 |
| CLogP | 0.4775 |
| CLogS | -6.367 |
| H Acceptors | 11 |
| H Donors | 4 |
| TotalSurfaceArea | 295.13 |
| Relative PSA | 0.46424 |
| PolarSurfaceArea | 193.87 |
| Druglikeness | -9.0636 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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