Common name
(3R)-6-chloro-3-(chloromethyl)-2-methyl-3,4-dihydrobenzo[e][1,2,4]thiadiazine 1,1-dioxide
IUPAC name
(3R)-6-chloro-3-(chloromethyl)-2-methyl-3,4-dihydrobenzo[e][1,2,4]thiadiazine 1,1-dioxide
SMILES
Clc1cc2c(cc1)S(=O)(=O)N(C(N2)CCl)C
Common name
(3R)-6-chloro-3-(chloromethyl)-2-methyl-3,4-dihydrobenzo[e][1,2,4]thiadiazine 1,1-dioxide
IUPAC name
(3R)-6-chloro-3-(chloromethyl)-2-methyl-3,4-dihydrobenzo[e][1,2,4]thiadiazine 1,1-dioxide
SMILES
Clc1cc2c(cc1)S(=O)(=O)N(C(N2)CCl)C
INCHI
InChI=1S/C9H10Cl2N2O2S/c1-13-9(5-10)12-7-4-6(11)2-3-8(7)16(13,14)15/h2-4,9,12H,5H2,1H3/t9-/m1/s1
FORMULA
C9H10Cl2N2O2S
Common name
(3R)-6-chloro-3-(chloromethyl)-2-methyl-3,4-dihydrobenzo[e][1,2,4]thiadiazine 1,1-dioxide
IUPAC name
(3R)-6-chloro-3-(chloromethyl)-2-methyl-3,4-dihydrobenzo[e][1,2,4]thiadiazine 1,1-dioxide
Molecular weight
281.159
clogP
1.248
clogS
-3.319
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
49.41
Number of Rings
2
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00120 | Methyclothiazide |
|
Diuretics; Sodium Chloride Symporter Inhibitors; Cardiovascular System; Thiazides, Plain; Low-Ceiling Diuretics, Thiazides; | For use 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. Also used as adjunctive therapy in edema associated with congestive heart failure, hepatic cirrhosis, and corticosteroid and estrogen therapy. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4n07_ligand.mol2 | 4n07 | 0.695652 | -7.38 | C1CC1N1CNS(=O)(=O)c2c1ccc(F)c2 | 17 |
| 4n07_ligand_frag_1.mol2 | 4n07 | 0.669231 | -6.85 | N1CNS(=O)(=O)c2c1ccc(F)c2 | 13 |
| 4u4x_ligand.mol2 | 4u4x | 0.580645 | -7.02 | C1NS(=O)(=O)c2ncccc2N1CC | 15 |
| 4u4s_ligand.mol2 | 4u4s | 0.578231 | -6.93 | c1nccc2N(CNS(=O)(=O)c12)CC | 15 |
| 1zfk_ligand.mol2 | 1zfk | 0.449275 | -7.91 | S(=O)(=O)(N)c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 | 25 |
| 4b85_ligand_3_0.mol2 | 4b85 | 0.408333 | -7.25 | c1(ccc(cc1)Cl)S(=O)(=O)NCC | 13 |
120 ,
13
