3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoic acid
Formula:C12H10N4O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoic acid is a drug-like molecule.
| MolName | 3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoic acid |
| MolecularFormula | C12H10N4O2S |
| Smiles | OC(CCSc1nnc(c(cccc2)c2[nH]2)c2n1)=O |
| InChI | InChI=1S/C12H10N4O2S/c17-9(18)5-6-19-12-14-11-10(15-16-12)7-3-1-2-4-8(7)13-11/h1-4H,5-6H2,(H,17,18)(H,13,14,16) |
| InChIK | HCXCARUMXCXUCV-UHFFFAOYSA-N |
| TotalMolweight | 274.303 |
| Molweight | 274.303 |
| MonoisotopicMass | 274.052446 |
| CLogP | 1.4236 |
| CLogS | -3.521 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 197.42 |
| Relative PSA | 0.45857 |
| PolarSurfaceArea | 117.06 |
| Druglikeness | -0.30154 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 13 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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