| Formula | HO2S2 |
| MW | 97.13 |
| InChIKey | QAMMXRHDATVZSO-ABULCGHCNA-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 | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.5 |
| logP | 0.9186 |
| PSA | 95.31 |
| MR | 19.8923 |
| ABS | 0.85 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -104.85256 |
| PM7_Total_Energy_ev | -958.98757 |
| PM7_Electronic_Energy_ev | -2385.50066 |
| PM7_Dipole_Debye | 4.46598 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -3.798 |
| PM7_LUMO_Energy_ev | 4.582 |
| PM7_COSMO_Area_square_ang | 103.84 |
| PM7_COSMO_Volue_cubic_ang | 91.06 |
| PM7_Electron_Affinity_ev | -4.582 |
| PM7_Ionization_Energy_ev | 3.798 |
| PM7_Energy_Gap_ev | 8.38 |
| PM7_Global_Hardness_ev | 4.19 |
| PM7_Global_Softness_ev | 0.2386634844868735 |
| PM7_Chemical_Potential_ev | 0.392 |
| PM7_Electronigativity_ev | -0.392 |
| PM7_Back_Donation_Energy_ev | -1.0475 |
| PM7_Electrophilicity_ev | 0.018336992840095465 |
| 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/h1H/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:2,1,3,4/rA:5cOOS-SH/rB:;;d1s2s3;s2;/rC:;1.5,.866,0;1.5,-.866,0;1,0,0;1.25,1.299,0; |
| Duplicates | ChEBI35945_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35945_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35945_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35945_s0.sdf |