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MMsINC code: MMs02864313

Type: Ionized
Formula: C₆H₅O₆S-3

SMILES:

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

InChI:

InChI=1/C6H8O6S/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8687 kcal/mol

Physical Properties
Molecular Weight: 205.166 g/mol	logS: -1.23321	SlogP: -4.272	Reactive groups: 0

Topological Properties
Globularity: 0.130957	Sterimol/B1: 2.72417	Sterimol/B2: 3.50403	Sterimol/B3: 3.83787
Sterimol/B4: 4.32759	Sterimol/L: 10.7717

Surface and Volume Properties
Accessible surface: 356.627	Positive charged surface: 115.502	Negative charged surface: 241.125	Volume: 154.25
Hydrophobic surface: 69.1437	Hydrophilic surface: 287.4833

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 6	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:

MMs02864312
PUBCHEM-ZINC02044243