DB15967_s0 (12686) |
Formula | C3H8O3S3 |
MW | 188.27 |
InChIKey | JLVSRWOIZZXQAD-JLSKMEETNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 17 |
Number_Heavy_Atoms | 9 |
Number_Rings | 0 |
Number_Bonds | 16 |
Rotat_Bonds | 6 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 3 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -0.59 |
logP | 1.1832 |
PSA | 140.35 |
MR | 42.9288 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -125.70298 |
PM7_Total_Energy_ev | -1892.96984 |
PM7_Electronic_Energy_ev | -8483.29414 |
PM7_Dipole_Debye | 3.68427 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.026 |
PM7_LUMO_Energy_ev | -0.608 |
PM7_COSMO_Area_square_ang | 185.07 |
PM7_COSMO_Volue_cubic_ang | 193.49 |
PM7_Electron_Affinity_ev | 0.608 |
PM7_Ionization_Energy_ev | 9.026 |
PM7_Energy_Gap_ev | 8.418 |
PM7_Global_Hardness_ev | 4.209 |
PM7_Global_Softness_ev | 0.23758612497030174 |
PM7_Chemical_Potential_ev | -4.817 |
PM7_Electronigativity_ev | 4.817 |
PM7_Back_Donation_Energy_ev | -1.05225 |
PM7_Electrophilicity_ev | 2.7564135186505108 |
OPENEYE_Name | (2~{R})-2,3-bis(sulfanyl)propane-1-sulfonic acid |
SMILES | C(C(CS(=O)(=O)O)S)S |
Canonical_SMILES | SC[C@H](CS(=O)(=O)O)S |
InChI | 1/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)/f/h4H |
InChI_3D | 1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)/t3-/m1/s1 |
AuxInfo | 1/1/N:1,2,3,4,5,6,7,8,9/E:(4,5,6)/F:1,2,3,6,4,5,7,8,9/E:(5,6)/CRV:9.6/rA:17cCCCOOOSSSHHHHHHHH/rB:;s1s2;;;;s1;s3;s2d4d5s6;s1;s1;s2;s2;s3;s6;s7;s8;/rC:;2,0,0;1,0,0;3,1,0;3,-1,0;4,0,0;-1,0,0;1,1,0;3,0,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,-.5,0;4.25,.433,0;-1.25,-.433,0;.567,1.25,0; |
Duplicates | DB15967_s0 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15967_s0.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15967_s0.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15967_s0.sdf |