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MMsINC code: MMs02348616

Type: Ionized
Formula: C₈H₇NO₅S-2

SMILES:

S(=O)(=O)([O-])c1cc(ccc1N)CC(=O)[O-]

InChI:

InChI=1/C8H9NO5S/c9-6-2-1-5(4-8(10)11)3-7(6)15(12,13)14/h1-3H,4,9H2,(H,10,11)(H,12,13,14)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0883 kcal/mol

Physical Properties
Molecular Weight: 229.212 g/mol	logS: -1.51867	SlogP: -1.53473	Reactive groups: 0

Topological Properties
Globularity: 0.0665963	Sterimol/B1: 2.80094	Sterimol/B2: 3.05178	Sterimol/B3: 3.68039
Sterimol/B4: 5.53899	Sterimol/L: 11.5597

Surface and Volume Properties
Accessible surface: 378.351	Positive charged surface: 146.223	Negative charged surface: 232.128	Volume: 173.625
Hydrophobic surface: 136.769	Hydrophilic surface: 241.582

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 5	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02348615
NCID-ZINC01724654