Formula | O5S2 |
MW | 144.12 |
InChIKey | WBZKQQHYRPRKNJ-BOSNYIMFNA-L |
Entry_Date | 2023-09-01 |
Net_Charge | -2 |
Number_Atoms | 9 |
Number_Heavy_Atoms | 7 |
Number_Rings | 0 |
Number_Bonds | 8 |
Rotat_Bonds | 1 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 2 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -4.89 |
logP | 0.9574 |
PSA | 119.26 |
MR | 22.4991 |
ABS | 0.56 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -159.38666 |
PM7_Total_Energy_ev | -1828.54344 |
PM7_Electronic_Energy_ev | -5725.31074 |
PM7_Dipole_Debye | 1.41469 |
PM7_Point_Group | Cs |
PM7_HOMO_Energy_ev | 2.205 |
PM7_LUMO_Energy_ev | 9.182 |
PM7_COSMO_Area_square_ang | 129.06 |
PM7_COSMO_Volue_cubic_ang | 117.88 |
PM7_Electron_Affinity_ev | -9.182 |
PM7_Ionization_Energy_ev | -2.205 |
PM7_Energy_Gap_ev | 6.977 |
PM7_Global_Hardness_ev | 3.4885 |
PM7_Global_Softness_ev | 0.28665615594094884 |
PM7_Chemical_Potential_ev | 5.6935 |
PM7_Electronigativity_ev | -5.6935 |
PM7_Back_Donation_Energy_ev | -0.872125 |
PM7_Electrophilicity_ev | 4.6461146982943955 |
OPENEYE_Name | BLAH |
SMILES | [O-]S(=O)S(=O)(=O)[O-] |
Canonical_SMILES | O[S@](=O)S(=O)(=O)O |
InChI | 1/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)/p-2/fO5S2/q-2 |
InChI_3D | 1S/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5) |
AuxInfo | 1/1/N:1,3,2,4,5,6,7/E:(1,2)(3,4,5)/F:m/E:m/CRV:7.6/rA:7cO-O-OOOSS/rB:;;;;s1d3;s2d4d5s6;/rC:;2,1.7321,0;1.5,-.866,0;2.366,.366,0;.634,1.366,0;1,0,0;1.5,.866,0; |
Duplicates | DB15841_m1_s0;DB15842_m3_s0 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15841_m1_s0.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15841_m1_s0.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15841_m1_s0.sdf |