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MMsINC code: MMs03850410

Type: Neutral
Formula: C₆H₁₂O₉S

SMILES:

S(OCC1OC(O)C(O)C(O)C1O)(O)(=O)=O

InChI:

InChI=1/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/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)=42.0469 kcal/mol

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

Topological Properties
Globularity: 0.13388	Sterimol/B1: 3.00967	Sterimol/B2: 3.13858	Sterimol/B3: 3.45228
Sterimol/B4: 5.34763	Sterimol/L: 11.9558

Surface and Volume Properties
Accessible surface: 411.638	Positive charged surface: 255.971	Negative charged surface: 155.666	Volume: 185
Hydrophobic surface: 101.85	Hydrophilic surface: 309.788

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

MMs03850411
PUBCHEM-ZINC06753359