ISDA: 30EN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J5R

IUPAC Name: methyl 4-phenylsulfanyl-3-sulfamoyl-benzoate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Sc2ccccc2)cc1

InChI: InChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H

InChI Key: LTYMSROWYAPPGB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H13 N O4 S2

Molecular weight: 323.387

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	methyl 4-phenylsulfanyl-3-sulfamoyl-benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H13NO4S2/c1-19-14(16)10-7-8-12(13(9-10)21(15,17)18)20-11-5-3-2-4-6-11/h2-9H,1H3,(H2,15,17,18)
InChIKey	InChI	1.06	OYTVBLFWRSYELW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1ccc(Sc2ccccc2)c(c1)[S](N)(=O)=O
SMILES	CACTVS	3.385	COC(=O)c1ccc(Sc2ccccc2)c(c1)[S](N)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC(=O)c1ccc(c(c1)S(=O)(=O)N)Sc2ccccc2
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)c1ccc(c(c1)S(=O)(=O)N)Sc2ccccc2