| Formula | HO3S |
| MW | 81.07 |
| InChIKey | LSNNMFCWUKXFEE-NSBJSMLNNA-M |
| Entry_Date | 2023-09-01 |
| Net_Charge | -1 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 3 |
| HB_Donor | 2 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -3.48 |
| logP | 0.5468 |
| PSA | 76.74 |
| MR | 13.5351 |
| ABS | 0.85 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -145.30007 |
| PM7_Total_Energy_ev | -1077.21315 |
| PM7_Electronic_Energy_ev | -2647.24976 |
| PM7_Dipole_Debye | 2.0953 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -2.336 |
| PM7_LUMO_Energy_ev | 7.582 |
| PM7_COSMO_Area_square_ang | 86.6 |
| PM7_COSMO_Volue_cubic_ang | 69.44 |
| PM7_Electron_Affinity_ev | -7.582 |
| PM7_Ionization_Energy_ev | 2.336 |
| PM7_Energy_Gap_ev | 9.918 |
| PM7_Global_Hardness_ev | 4.959 |
| PM7_Global_Softness_ev | 0.20165355918531963 |
| PM7_Chemical_Potential_ev | 2.623 |
| PM7_Electronigativity_ev | -2.623 |
| PM7_Back_Donation_Energy_ev | -1.23975 |
| PM7_Electrophilicity_ev | 0.693701250252067 |
| OPENEYE_Name | BLAH |
| SMILES | [O-]S(=O)O |
| Canonical_SMILES | OS(=O)O |
| InChI | 1/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1/fHO3S/h1H/q-1 |
| InChI_3D | 1S/H2O3S/c1-4(2)3/h(H2,1,2,3) |
| AuxInfo | 1/1/N:1,2,3,4/E:(1,2,3)/F:3,1,2,4/E:(2,3)/rA:5cO-OOSH/rB:;;s1d2s3;s3;/rC:;1.5,.866,0;1.5,-.866,0;1,0,0;2,-.866,0; |
| Duplicates | DB14015_m1_s0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14015_m1_s0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14015_m1_s0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14015_m1_s0.sdf |