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MMsINC code: MMs02863972

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5349 kcal/mol

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

Topological Properties
Globularity: 0.119305	Sterimol/B1: 2.73697	Sterimol/B2: 3.26269	Sterimol/B3: 3.37482
Sterimol/B4: 4.61248	Sterimol/L: 10.5872

Surface and Volume Properties
Accessible surface: 343.28	Positive charged surface: 129.116	Negative charged surface: 214.163	Volume: 149.75
Hydrophobic surface: 112.988	Hydrophilic surface: 230.292

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:

MMs02863971
PUBCHEM-ZINC02043255