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MMsINC code: MMs03404821

Type: Neutral
Formula: C₆H₁₂O₉S

SMILES:

S(OC1C(O)C(O)C(OC1CO)O)(O)(=O)=O

InChI:

InChI=1/C6H12O9S/c7-1-2-5(15-16(11,12)13)3(8)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3-,4-,5+,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9237 kcal/mol

Physical Properties
Molecular Weight: 260.219 g/mol	logS: 0.7723	SlogP: -3.96	Reactive groups: 0

Topological Properties
Globularity: 0.207926	Sterimol/B1: 3.0928	Sterimol/B2: 3.25204	Sterimol/B3: 3.91755
Sterimol/B4: 7.3033	Sterimol/L: 10.4341

Surface and Volume Properties
Accessible surface: 402.097	Positive charged surface: 259.773	Negative charged surface: 142.324	Volume: 181.25
Hydrophobic surface: 101.37	Hydrophilic surface: 300.727

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03404822
PUBCHEM-ZINC05829864