Common name
(3R)-3-benzyl-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
IUPAC name
(3R)-3-benzyl-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
SMILES
c1(ccccc1)CC2NS(=O)(=O)c3c(cccc3)N2
Common name
(3R)-3-benzyl-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
IUPAC name
(3R)-3-benzyl-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
SMILES
c1(ccccc1)CC2NS(=O)(=O)c3c(cccc3)N2
INCHI
InChI=1S/C14H14N2O2S/c17-19(18)13-9-5-4-8-12(13)15-14(16-19)10-11-6-2-1-3-7-11/h1-9,14-16H,10H2/t14-/m1/s1
FORMULA
C14H14N2O2S
Common name
(3R)-3-benzyl-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
IUPAC name
(3R)-3-benzyl-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
Molecular weight
274.338
clogP
1.603
clogS
-4.026
Frequency
0.0003
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
58.2
Number of Rings
3
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00313 | Bendroflumethiazide |
|
Antihypertensive Agents; Diuretics; Sodium Chloride Symporter Inhibitors; Cardiovascular System; Thiazides, Plain; Low-Ceiling Diuretics, Thiazides; Low-Ceiling Diuretics and Potassium-Sparing Agents; | For the treatment of high blood pressure and management of edema related to heart failure. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4n07_ligand.mol2 | 4n07 | 0.724638 | -7.38 | C1CC1N1CNS(=O)(=O)c2c1ccc(F)c2 | 17 |
| 4n07_ligand_frag_1.mol2 | 4n07 | 0.661654 | -6.85 | N1CNS(=O)(=O)c2c1ccc(F)c2 | 13 |
| 4u4s_ligand.mol2 | 4u4s | 0.573333 | -6.93 | c1nccc2N(CNS(=O)(=O)c12)CC | 15 |
| 4u4x_ligand.mol2 | 4u4x | 0.55625 | -7.02 | C1NS(=O)(=O)c2ncccc2N1CC | 15 |
| 4hfp_ligand_3_1.mol2 | 4hfp | 0.512821 | -6.94 | C(NS(=O)(=O)c1cccc2C[C@@H](CNc12)C)C | 17 |
| 1dwc_ligand_3_1.mol2 | 1dwc | 0.512821 | -6.92 | CCNS(=O)(=O)c1cccc2C[C@@H](CNc12)C | 17 |
| 4rn6_ligand_3_1.mol2 | 4rn6 | 0.512821 | -6.91 | CCNS(=O)(=O)c1cccc2C[C@@H](CNc12)C | 17 |
100 ,
11
