DB15882 (12637) |
Formula | C10H11N3O2S2 |
MW | 269.34 |
InChIKey | KJVQYDYPDFFJMP-NDKGDYFDNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 28 |
Number_Heavy_Atoms | 17 |
Number_Rings | 2 |
Number_Bonds | 29 |
Rotat_Bonds | 3 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 2 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.22 |
logP | 3.5695 |
PSA | 121.7 |
MR | 68.5981 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -14.81648 |
PM7_Total_Energy_ev | -2878.79923 |
PM7_Electronic_Energy_ev | -18342.82118 |
PM7_Dipole_Debye | 8.53968 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.007 |
PM7_LUMO_Energy_ev | -1.017 |
PM7_COSMO_Area_square_ang | 255.53 |
PM7_COSMO_Volue_cubic_ang | 294.48 |
PM7_Electron_Affinity_ev | 1.017 |
PM7_Ionization_Energy_ev | 9.007 |
PM7_Energy_Gap_ev | 7.99 |
PM7_Global_Hardness_ev | 3.995 |
PM7_Global_Softness_ev | 0.2503128911138924 |
PM7_Chemical_Potential_ev | -5.012 |
PM7_Electronigativity_ev | 5.012 |
PM7_Back_Donation_Energy_ev | -0.99875 |
PM7_Electrophilicity_ev | 3.143947934918648 |
OPENEYE_Name | 4-amino-~{N}-(4-methylthiazol-2-yl)benzenesulfonamide |
SMILES | c1cc(ccc1N)S(=O)(=O)Nc2nc(cs2)C |
Canonical_SMILES | Nc1ccc(cc1)S(=O)(=O)Nc1scc(n1)C |
InChI | 1/C10H11N3O2S2/c1-7-6-16-10(12-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)/f/h13H |
InChI_3D | 1S/C10H11N3O2S2/c1-7-6-16-10(12-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) |
AuxInfo | 1/1/N:10,1,2,3,4,5,8,6,7,9,12,11,13,14,15,16,17/E:(2,3)(4,5)(14,15)/F:m/E:m/CRV:17.6/rA:28nCCCCCCCCCCNNNOOSSHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s8;s8d9;s6;s9;;;s5s9;s7s13d14d15;s1;s2;s3;s4;s5;s10;s10;s10;s12;s12;s13;/rC:3.8478,4.5133,0;2.1512,4.8763,0;3.6375,3.5304,0;1.9409,3.8934,0;-.3065,.9519,0;3.1036,5.1813,0;2.683,3.2154,0;;1.3131,.9519,0;-.5889,-.8082,0;1.0014,0,0;3.3128,6.1592,0;2.2646,1.2597,0;3.4516,2.0283,0;1.4959,2.4467,0;.5007,1.5426,0;2.4738,2.2375,0;4.3233,4.6679,0;1.7806,5.2119,0;4.0096,3.1964,0;1.4647,3.7409,0;-.7821,1.1062,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;2.9417,6.4942,0;3.7885,6.3131,0;2.6357,.9246,0; |
Duplicates | DB15882 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15882.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15882.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15882.sdf |