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MMsINC code: MMs02879467

Type: Ionized
Formula: C₈H₆O₅S-2

SMILES:

S(=O)(=O)([O-])C(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)/p-2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1346 kcal/mol

Physical Properties
Molecular Weight: 214.197 g/mol	logS: -1.7068	SlogP: -0.8817	Reactive groups: 0

Topological Properties
Globularity: 0.213524	Sterimol/B1: 3.59062	Sterimol/B2: 3.85067	Sterimol/B3: 3.90742
Sterimol/B4: 4.23476	Sterimol/L: 10.9085

Surface and Volume Properties
Accessible surface: 358.073	Positive charged surface: 120.042	Negative charged surface: 238.031	Volume: 165.125
Hydrophobic surface: 180.485	Hydrophilic surface: 177.588

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

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:

MMs02879466
PUBCHEM-ZINC02168179