| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 29th, 2008 | 30 | 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) | 0.70 | 6.48 | -60.83 | 1 | 7 | -1 | 96 | 438.51 | 2 | ↓ |
| Hi High (pH 8-9.5) | 2.98 | 7.98 | -38.86 | 2 | 7 | -1 | 91 | 438.51 | 2 | ↓ |
| Mid Mid (pH 6-8) | 2.64 | 7.99 | -20.21 | 2 | 7 | 0 | 85 | 439.518 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 3.10 | 6.47 | -28.07 | 1 | 7 | 0 | 88 | 439.518 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 3.62 | 6.51 | -28.91 | 1 | 7 | 0 | 96 | 439.518 | 2 | ↓ |
| Lo Low (pH 4.5-6) | 3.62 | 6.32 | -59.93 | 0 | 7 | -1 | 95 | 438.51 | 2 | ↓ |
![5-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-3-id-4-yl]-1H-pyrimidine-2-thione](http://zinc12.docking.org/img/rings/81778.gif)
