MMsINC Database Search


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MMsINC code: MMs03089635

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)=31.463 kcal/mol

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

Topological Properties
Globularity: 0.0807167	Sterimol/B1: 2.93706	Sterimol/B2: 2.98373	Sterimol/B3: 4.07347
Sterimol/B4: 5.27731	Sterimol/L: 12.1393

Surface and Volume Properties
Accessible surface: 416.922	Positive charged surface: 247.355	Negative charged surface: 169.566	Volume: 182
Hydrophobic surface: 94.4719	Hydrophilic surface: 322.4501

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

MMs03089636
PUBCHEM-ZINC04095942