Common name
chloro(methyl)BLAH dioxide
IUPAC name
chloro(methyl)BLAH dioxide
SMILES
Clc1cc2c(cc1)Cc3c(cccc3)N(S2(=O)=O)C
Common name
chloro(methyl)BLAH dioxide
IUPAC name
chloro(methyl)BLAH dioxide
SMILES
Clc1cc2c(cc1)Cc3c(cccc3)N(S2(=O)=O)C
INCHI
InChI=1S/C14H12ClNO2S/c1-16-13-5-3-2-4-10(13)8-11-6-7-12(15)9-14(11)19(16,17)18/h2-7,9H,8H2,1H3
FORMULA
C14H12ClNO2S
Common name
chloro(methyl)BLAH dioxide
IUPAC name
chloro(methyl)BLAH dioxide
Molecular weight
293.769
clogP
2.658
clogS
-4.384
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
37.38
Number of Rings
3
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01786 | Tianeptine |
|
Nervous System; Antidepressants; Psychoanaleptics; | Used primarily in the treatment of major depressive disorder, although it may also be used to treat asthma or irritable bowel syndrome. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1fls_ligand_3_4.mol2 | 1fls | 0.459259 | -7.28 | c1(ccccc1)S(=O)(=O)N(C)c1ccccc1C | 18 |
| 4e1z_ligand_2_2.mol2 | 4e1z | 0.437037 | -7.79 | O=S(=O)(Nc1ccccc1)c1cccc(Cl)c1 | 17 |
| 2bz5_ligand.mol2 | 2bz5 | 0.428571 | -9.92 | Clc1ccc(Cl)cc1S(=O)(=O)Nc1cc(c(cc1)O)c1c2ccccc2ccc1O | 31 |
| 4dk8_ligand.mol2 | 4dk8 | 0.427083 | -10.01 | c1(ccc(cc1)N(S(=O)(=O)c1ccccc1)C)[C@](c1cccn1CCOC)(C(F)(F)F)O | 33 |
| 4j04_ligand.mol2 | 4j04 | 0.426036 | -8.16 | c1(c(cc(c(c1)Cl)Cl)Cl)S(=O)(=O)Nc1c(ccc(c1)Cl)C(=O)O | 24 |
| 1fls_ligand_2_2.mol2 | 1fls | 0.414815 | -7.21 | c1(ccccc1)S(=O)(=O)Nc1ccccc1C | 17 |
| 5cgj_ligand.mol2 | 5cgj | 0.404624 | -9.52 | c1cc(c2ccccc2c1NS(=O)(=O)c1c(c(C)cc(C)c1C)C)N1C[C@H](CC1)C(=O)O | 33 |
102 ,
11
