Common name
(3S)-6-chloro-2,3-dimethyl-3,4-dihydrobenzo[e][1,2,4]thiadiazine 1,1-dioxide
IUPAC name
(3S)-6-chloro-2,3-dimethyl-3,4-dihydrobenzo[e][1,2,4]thiadiazine 1,1-dioxide
SMILES
CC1Nc2cc(ccc2S(=O)(=O)N1C)Cl
Common name
(3S)-6-chloro-2,3-dimethyl-3,4-dihydrobenzo[e][1,2,4]thiadiazine 1,1-dioxide
IUPAC name
(3S)-6-chloro-2,3-dimethyl-3,4-dihydrobenzo[e][1,2,4]thiadiazine 1,1-dioxide
SMILES
CC1Nc2cc(ccc2S(=O)(=O)N1C)Cl
INCHI
InChI=1S/C9H11ClN2O2S/c1-6-11-8-5-7(10)3-4-9(8)15(13,14)12(6)2/h3-6,11H,1-2H3/t6-/m0/s1
FORMULA
C9H11ClN2O2S
Common name
(3S)-6-chloro-2,3-dimethyl-3,4-dihydrobenzo[e][1,2,4]thiadiazine 1,1-dioxide
IUPAC name
(3S)-6-chloro-2,3-dimethyl-3,4-dihydrobenzo[e][1,2,4]thiadiazine 1,1-dioxide
Molecular weight
246.714
clogP
0.732
clogS
-2.694
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
49.41
Number of Rings
2
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01130 | Polythiazide |
|
Antihypertensive Agents; Diuretics; Sodium Chloride Symporter Inhibitors; Cardiovascular System; Thiazides, Plain; Low-Ceiling Diuretics, Thiazides; | Polythiazide is a thiazide diuretic used to decrease edema and decrease blood pressure. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4n07_ligand.mol2 | 4n07 | 0.730769 | -7.38 | C1CC1N1CNS(=O)(=O)c2c1ccc(F)c2 | 17 |
| 4n07_ligand_frag_1.mol2 | 4n07 | 0.719008 | -6.85 | N1CNS(=O)(=O)c2c1ccc(F)c2 | 13 |
| 4u4x_ligand.mol2 | 4u4x | 0.616438 | -7.02 | C1NS(=O)(=O)c2ncccc2N1CC | 15 |
| 4u4s_ligand.mol2 | 4u4s | 0.615942 | -6.93 | c1nccc2N(CNS(=O)(=O)c12)CC | 15 |
| 1zfk_ligand.mol2 | 1zfk | 0.48062 | -7.91 | S(=O)(=O)(N)c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 | 25 |
| 4b85_ligand_3_0.mol2 | 4b85 | 0.441441 | -7.25 | c1(ccc(cc1)Cl)S(=O)(=O)NCC | 13 |
101 ,
11
