Common name
6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
IUPAC name
6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
SMILES
FC(F)(F)c1ccc2c(c1)NCNS2(=O)=O
Common name
6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
IUPAC name
6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
SMILES
FC(F)(F)c1ccc2c(c1)NCNS2(=O)=O
INCHI
InChI=1S/C8H7F3N2O2S/c9-8(10,11)5-1-2-7-6(3-5)12-4-13-16(7,14)15/h1-3,12-13H,4H2
FORMULA
C8H7F3N2O2S
Common name
6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
IUPAC name
6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
Molecular weight
252.214
clogP
1.199
clogS
-3.135
Frequency
0.0007
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
58.2
Number of Rings
2
Rotatable Bond
1
| 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. |
| FDBD00637 | Hydroflumethiazide |
|
Antihypertensive Agents; Diuretics; Sodium Chloride Symporter Inhibitors; Cardiovascular System; Thiazides, Plain; Low-Ceiling Diuretics, Thiazides; | Used as adjunctive therapy in edema associated with congestive heart failure, hepatic cirrhosis, and corticosteroid and estrogen therapy. Also used in the management of hypertension either as the sole therapeutic agent or to enhance the effect of other antihypertensive drugs in the more severe forms of hypertension. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4n07_ligand_frag_1.mol2 | 4n07 | 0.74359 | -6.85 | N1CNS(=O)(=O)c2c1ccc(F)c2 | 13 |
| 4n07_ligand.mol2 | 4n07 | 0.674242 | -7.38 | C1CC1N1CNS(=O)(=O)c2c1ccc(F)c2 | 17 |
| 1zfk_ligand.mol2 | 1zfk | 0.584746 | -7.91 | S(=O)(=O)(N)c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 | 25 |
| 4u4x_ligand.mol2 | 4u4x | 0.567568 | -7.02 | C1NS(=O)(=O)c2ncccc2N1CC | 15 |
| 4u4s_ligand.mol2 | 4u4s | 0.553191 | -6.93 | c1nccc2N(CNS(=O)(=O)c12)CC | 15 |
| 2pow_ligand.mol2 | 2pow | 0.45082 | -7.25 | c1c(c(cc(c1S(=O)(=O)N)C(F)(F)F)N)S(=O)(=O)N | 20 |
| 4e3n_ligand_3_7.mol2 | 4e3n | 0.419643 | -6.29 | N(S(=O)(=O)c1ccccc1C(F)(F)F)C | 15 |
102 ,
11
