| Formula | HO2S2 |
| MW | 97.13 |
| InChIKey | QAMMXRHDATVZSO-VMYFBCHINA-M |
| Entry_Date | 2023-11-01 |
| 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 | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -2.16 |
| logP | 0.9186 |
| PSA | 95.31 |
| MR | 19.8923 |
| ABS | 0.85 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -104.97453 |
| PM7_Total_Energy_ev | -958.99212 |
| PM7_Electronic_Energy_ev | -2370.56977 |
| PM7_Dipole_Debye | 1.14513 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -2.931 |
| PM7_LUMO_Energy_ev | 4.009 |
| PM7_COSMO_Area_square_ang | 102.86 |
| PM7_COSMO_Volue_cubic_ang | 88.56 |
| PM7_Electron_Affinity_ev | -4.009 |
| PM7_Ionization_Energy_ev | 2.931 |
| PM7_Energy_Gap_ev | 6.94 |
| PM7_Global_Hardness_ev | 3.47 |
| PM7_Global_Softness_ev | 0.2881844380403458 |
| PM7_Chemical_Potential_ev | 0.539 |
| PM7_Electronigativity_ev | -0.539 |
| PM7_Back_Donation_Energy_ev | -0.8675 |
| PM7_Electrophilicity_ev | 0.041861815561959656 |
| OPENEYE_Name | BLAH |
| SMILES | [O-]S(=O)S |
| Canonical_SMILES | O[S@](=O)S |
| InChI | 1/H2O2S2/c1-4(2)3/h(H2,1,2,3)/p-1/fHO2S2/h3H/q-1 |
| InChI_3D | 1S/H2O2S2/c1-4(2)3/h(H2,1,2,3) |
| AuxInfo | 1/1/N:1,2,3,4/E:(1,2)/F:m/E:m/rA:5cO-OSSH/rB:;;s1d2s3;s3;/rC:;1.5,.866,0;1.5,-.866,0;1,0,0;2,-.866,0; |
| Duplicates | ChEBI35943_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35943_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35943_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35943_s0.sdf |