| Formula | HO3S2 |
| MW | 113.13 |
| InChIKey | DHCDFWKWKRSZHF-CSQFLFJANA-M |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 3 |
| HB_Donor | 1 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.65 |
| logP | 0.7998 |
| PSA | 101.55 |
| MR | 20.5788 |
| ABS | 0.85 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -163.45339 |
| PM7_Total_Energy_ev | -1255.03939 |
| PM7_Electronic_Energy_ev | -3529.73993 |
| PM7_Dipole_Debye | 2.37196 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -5.243 |
| PM7_LUMO_Energy_ev | 2.991 |
| PM7_COSMO_Area_square_ang | 110.27 |
| PM7_COSMO_Volue_cubic_ang | 97.46 |
| PM7_Electron_Affinity_ev | -2.991 |
| PM7_Ionization_Energy_ev | 5.243 |
| PM7_Energy_Gap_ev | 8.234 |
| PM7_Global_Hardness_ev | 4.117 |
| PM7_Global_Softness_ev | 0.24289531212047608 |
| PM7_Chemical_Potential_ev | -1.126 |
| PM7_Electronigativity_ev | 1.126 |
| PM7_Back_Donation_Energy_ev | -1.02925 |
| PM7_Electrophilicity_ev | 0.15398056837503035 |
| OPENEYE_Name | BLAH |
| SMILES | [O-]S(=O)(=O)S |
| Canonical_SMILES | OS(=O)(=O)S |
| InChI | 1/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1/fHO3S2/h4H/q-1 |
| InChI_3D | 1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4) |
| AuxInfo | 1/1/N:1,2,3,4,5/E:(1,2,3)/F:m/E:m/CRV:5.6/rA:6nO-OOSSH/rB:;;;s1d2d3s4;s4;/rC:;1,1,0;1,-1,0;2,0,0;1,0,0;2.25,.433,0; |
| Duplicates | ChEBI33542 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33542.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33542.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33542.sdf |