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MMsINC code: MMs02368936

Type: Ionized
Formula: C₈H₉O₆S-3

SMILES:

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

InChI:

InChI=1/C8H12O6S/c1-2-4(7(11)12)15-5(8(13)14)3-6(9)10/h4-5H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-3/t4-,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7034 kcal/mol

Physical Properties
Molecular Weight: 233.22 g/mol	logS: -1.76219	SlogP: -3.4934	Reactive groups: 0

Topological Properties
Globularity: 0.210642	Sterimol/B1: 3.19664	Sterimol/B2: 3.36958	Sterimol/B3: 5.01656
Sterimol/B4: 5.06196	Sterimol/L: 11.3607

Surface and Volume Properties
Accessible surface: 404.22	Positive charged surface: 157.13	Negative charged surface: 247.09	Volume: 188.875
Hydrophobic surface: 116.257	Hydrophilic surface: 287.963

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 6	Basic groups: 0
Chiral centers: 2

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:

MMs02368935
NCID-ZINC01764312