MMsINC Database Search


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MMsINC code: MMs03759687

Type: Neutral
Formula: C₈H₁₆O₉S

SMILES:

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

InChI:

InChI=1/C8H16O9S/c1-14-6-5(9)4(3-16-18(11,12)13)17-8(10)7(6)15-2/h4-10H,3H2,1-2H3,(H,11,12,13)/t4-,5-,6+,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8845 kcal/mol

Physical Properties
Molecular Weight: 288.273 g/mol	logS: 0.08194	SlogP: -2.6518	Reactive groups: 0

Topological Properties
Globularity: 0.090319	Sterimol/B1: 2.20515	Sterimol/B2: 3.25199	Sterimol/B3: 3.48164
Sterimol/B4: 6.3404	Sterimol/L: 13.5465

Surface and Volume Properties
Accessible surface: 470.142	Positive charged surface: 319.193	Negative charged surface: 150.949	Volume: 222.625
Hydrophobic surface: 228.476	Hydrophilic surface: 241.666

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03759688
PUBCHEM-ZINC06483310