Responsive image

Common name

4-(dihydroxy-λ3-sulfanyl)-N-methyl-aniline

IUPAC name

4-(dihydroxy-λ3-sulfanyl)-N-methyl-aniline

SMILES

CNc1ccc(cc1)[S](O)O

Common name

4-(dihydroxy-λ3-sulfanyl)-N-methyl-aniline

IUPAC name

4-(dihydroxy-λ3-sulfanyl)-N-methyl-aniline

SMILES

CNc1ccc(cc1)[S](O)O

INCHI

InChI=1S/C7H10NO2S/c1-8-6-2-4-7(5-3-6)11(9)10/h2-5,8-10H,1H3

FORMULA

C7H10NO2S

Responsive image

Common name

4-(dihydroxy-λ3-sulfanyl)-N-methyl-aniline

IUPAC name

4-(dihydroxy-λ3-sulfanyl)-N-methyl-aniline





Molecular weight

172.225

clogP

-0.947

clogS

-1.190

Frequency

0.0003





HBond Acceptor

2

HBond Donor

3

Total Polar
Surface Area

52.49

Number of Rings

1

Rotatable Bond

2

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00993 Sulfoxone Responsive image Anti-Infective Agents; Sulfonamides; For the treatment of leprosy and dermatitis herpetiformis.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
2pjt_ligand_3_21.mol2 2pjt 1 -6.85 [S](O)(O)c1ccc(NC)cc1 11
1jg0_ligand_2_35.mol2 1jg0 0.971429 -6.46 [S](O)(O)c1c2cccc(c2ccc1)N(C)C 16
4lvt_ligand_3_166.mol2 4lvt 0.815789 -5.59 c1cccc(c1NC)[S](O)O 11
3cft_ligand.mol2 3cft 0.8 -7.56 c1ccc2c(c1S(O)(O)O)cccc2N 16
2wos_ligand.mol2 2wos 0.794872 -8.27 c1c2ccc(S(O)(O)O)cc2ccc1Nc1ccccc1 22
1ow4_ligand.mol2 1ow4 0.704545 -9.57 c1(cccc2cccc(S(O)(O)O)c12)Nc1ccccc1 22
5aut_ligand.mol2 5aut 0.704545 -8.83 c1(cccc2cccc(S(O)(O)O)c12)Nc1ccccc1 22
3cfn_ligand.mol2 3cfn 0.704545 -8.74 c1(cccc2cccc(S(O)(O)O)c12)Nc1ccccc1 22
2ans_ligand.mol2 2ans 0.704545 -8.68 c1(cccc2cccc(S(O)(O)O)c12)Nc1ccccc1 22
217 , 22