| Formula | HNOS |
| MW | 63.07 |
| InChIKey | PIZNQHDTOZMVBH-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 4 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 3 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 0 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.75 |
| logP | 0.9272 |
| PSA | 73.01 |
| MR | 11.6682 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 13.53436 |
| PM7_Total_Energy_ev | -669.8778 |
| PM7_Electronic_Energy_ev | -1430.31593 |
| PM7_Dipole_Debye | 5.11953 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -9.71 |
| PM7_LUMO_Energy_ev | -0.73 |
| PM7_COSMO_Area_square_ang | 80.46 |
| PM7_COSMO_Volue_cubic_ang | 62.94 |
| PM7_Electron_Affinity_ev | 0.73 |
| PM7_Ionization_Energy_ev | 9.71 |
| PM7_Energy_Gap_ev | 8.98 |
| PM7_Global_Hardness_ev | 4.49 |
| PM7_Global_Softness_ev | 0.22271714922049 |
| PM7_Chemical_Potential_ev | -5.22 |
| PM7_Electronigativity_ev | 5.22 |
| PM7_Back_Donation_Energy_ev | -1.1225 |
| PM7_Electrophilicity_ev | 3.0343429844097995 |
| OPENEYE_Name | BLAH |
| SMILES | N=S=O |
| Canonical_SMILES | N=S=O |
| InChI | 1/HNOS/c1-3-2/h1H |
| InChI_3D | 1S/HNOS/c1-3-2/h1H |
| AuxInfo | 1/0/N:1,2,3/CRV:3.4/rA:4nNOSH/rB:;d1d2;s1;/rC:;2,0,0;1,0,0;-.25,-.433,0; |
| Duplicates | ChEBI48872 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48872.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48872.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48872.sdf |