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MMsINC code: MMs03032694

Type: Ionized
Formula: C₇H₄O₇S-2

SMILES:

S(Oc1ccc(cc1O)C(=O)[O-])(=O)(=O)[O-]

InChI:

InChI=1/C7H6O7S/c8-5-3-4(7(9)10)1-2-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9958 kcal/mol

Physical Properties
Molecular Weight: 232.168 g/mol	logS: -1.50715	SlogP: -1.4053	Reactive groups: 0

Topological Properties
Globularity: 0.0329568	Sterimol/B1: 2.36613	Sterimol/B2: 2.72635	Sterimol/B3: 3.50624
Sterimol/B4: 5.05855	Sterimol/L: 12.3861

Surface and Volume Properties
Accessible surface: 357.556	Positive charged surface: 102.008	Negative charged surface: 255.548	Volume: 158
Hydrophobic surface: 120.713	Hydrophilic surface: 236.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03032693
PUBCHEM-ZINC03645628