| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 29th, 2008 | 31 | No |
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 1.97 | 9.89 | -67.71 | 1 | 5 | -1 | 78 | 444.561 | 2 | ↓ |
| Hi High (pH 8-9.5) | 4.25 | 11.38 | -42.21 | 2 | 5 | -1 | 73 | 444.561 | 2 | ↓ |
| Mid Mid (pH 6-8) | 3.91 | 11.4 | -17.9 | 2 | 5 | 0 | 67 | 445.569 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 4.37 | 9.88 | -26.61 | 1 | 5 | 0 | 70 | 445.569 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 4.88 | 9.92 | -27.42 | 1 | 5 | 0 | 78 | 445.569 | 2 | ↓ |
| Lo Low (pH 4.5-6) | 4.88 | 9.73 | -64.55 | 0 | 5 | -1 | 76 | 444.561 | 2 | ↓ |
![5-[2-(1-naphthyl)-2,3-dihydro-1,5-benzothiazepin-3-id-4-yl]-1H-pyrimidine-2-thione](http://zinc12.docking.org/img/rings/81785.gif)
