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MMsINC code: MMs02306908

Type: Ionized
Formula: C₆H₆O₅S-2

SMILES:

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

InChI:

InChI=1/C6H8O5S/c1-3(7)12-4(6(10)11)2-5(8)9/h4H,2H2,1H3,(H,8,9)(H,10,11)/p-2/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5342 kcal/mol

Physical Properties
Molecular Weight: 190.175 g/mol	logS: -1.37159	SlogP: -2.4754	Reactive groups: 0

Topological Properties
Globularity: 0.119268	Sterimol/B1: 2.73623	Sterimol/B2: 3.26206	Sterimol/B3: 3.37542
Sterimol/B4: 4.61272	Sterimol/L: 10.5864

Surface and Volume Properties
Accessible surface: 343.353	Positive charged surface: 128.554	Negative charged surface: 214.8	Volume: 149.625
Hydrophobic surface: 112.748	Hydrophilic surface: 230.605

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs02306907
NCID-ZINC01670900