| Formula | HO3S2 |
| MW | 113.13 |
| InChIKey | DHCDFWKWKRSZHF-MAAHXLGPNA-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 | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.99 |
| logP | 0.7998 |
| PSA | 101.55 |
| MR | 20.5788 |
| ABS | 0.85 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -167.08679 |
| PM7_Total_Energy_ev | -1255.19759 |
| PM7_Electronic_Energy_ev | -3540.63609 |
| PM7_Dipole_Debye | 4.26586 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -4.161 |
| PM7_LUMO_Energy_ev | 4.272 |
| PM7_COSMO_Area_square_ang | 111.15 |
| PM7_COSMO_Volue_cubic_ang | 98.59 |
| PM7_Electron_Affinity_ev | -4.272 |
| PM7_Ionization_Energy_ev | 4.161 |
| PM7_Energy_Gap_ev | 8.433 |
| PM7_Global_Hardness_ev | 4.2165 |
| PM7_Global_Softness_ev | 0.23716352424997036 |
| PM7_Chemical_Potential_ev | 0.0555 |
| PM7_Electronigativity_ev | -0.0555 |
| PM7_Back_Donation_Energy_ev | -1.054125 |
| PM7_Electrophilicity_ev | 0.0003652614727854856 |
| 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/h1H/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:3,1,2,4,5/E:(2,3)/CRV:5.6/rA:6nOOOS-SH/rB:;;;d1d2s3s4;s3;/rC:;2,0,0;1,1,0;1,-1,0;1,0,0;.567,1.25,0; |
| Duplicates | ChEBI33539 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33539.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33539.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33539.sdf |