MMsINC Database Search


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MMsINC code: MMs03089389

Type: Ionized
Formula: C₆H₁₁O₉S-

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)/p-1/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)=29.6044 kcal/mol

Physical Properties
Molecular Weight: 259.211 g/mol	logS: 0.70078	SlogP: -3.7369	Reactive groups: 0

Topological Properties
Globularity: 0.101816	Sterimol/B1: 2.72767	Sterimol/B2: 3.39851	Sterimol/B3: 3.40312
Sterimol/B4: 4.6802	Sterimol/L: 12.2593

Surface and Volume Properties
Accessible surface: 401.54	Positive charged surface: 207.264	Negative charged surface: 194.276	Volume: 182.375
Hydrophobic surface: 106.691	Hydrophilic surface: 294.849

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 3	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: 0

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Parent related molecule:

MMs03089388
PUBCHEM-ZINC04095527