MMsINC Database Search


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MMsINC code: MMs03850428

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)=29.5827 kcal/mol

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

Topological Properties
Globularity: 0.11627	Sterimol/B1: 3.10991	Sterimol/B2: 3.26076	Sterimol/B3: 3.93236
Sterimol/B4: 5.13508	Sterimol/L: 11.554

Surface and Volume Properties
Accessible surface: 405.025	Positive charged surface: 206.548	Negative charged surface: 198.477	Volume: 181.5
Hydrophobic surface: 104.368	Hydrophilic surface: 300.657

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

search links for this molecule:

Parent related molecule:

MMs03850427
PUBCHEM-ZINC06753370