Formula | O3S2 |
MW | 112.12 |
InChIKey | DHCDFWKWKRSZHF-FBZCRDCBNA-L |
Entry_Date | 2023-09-01 |
Net_Charge | -2 |
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 | 0 |
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 | -100.44618 |
PM7_Total_Energy_ev | -1238.97996 |
PM7_Electronic_Energy_ev | -3359.34038 |
PM7_Dipole_Debye | 4.33468 |
PM7_Point_Group | C3v |
PM7_HOMO_Energy_ev | 1.096 |
PM7_LUMO_Energy_ev | 9.772 |
PM7_COSMO_Area_square_ang | 109.08 |
PM7_COSMO_Volue_cubic_ang | 95.63 |
PM7_Electron_Affinity_ev | -9.772 |
PM7_Ionization_Energy_ev | -1.096 |
PM7_Energy_Gap_ev | 8.676 |
PM7_Global_Hardness_ev | 4.338 |
PM7_Global_Softness_ev | 0.23052097740894423 |
PM7_Chemical_Potential_ev | 5.434 |
PM7_Electronigativity_ev | -5.434 |
PM7_Back_Donation_Energy_ev | -1.0845 |
PM7_Electrophilicity_ev | 3.4034527431996313 |
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-2/fO3S2/q-2 |
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:5nO-OOS-S/rB:;;;s1d2d3s4;/rC:;1,1,0;1,-1,0;2,0,0;1,0,0; |
Duplicates | DB13743_m3;DB13743_m4 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13743_m3.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13743_m3.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13743_m3.sdf |