MMsINC Database Search


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MMsINC code: MMs03404962

Type: Ionized
Formula: C₆H₁₂NO₈S-

SMILES:

S(=O)(=O)([O-])NC1C(O)C(O)C(OC1O)CO

InChI:

InChI=1/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/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)=-5.97145 kcal/mol

Physical Properties
Molecular Weight: 258.227 g/mol	logS: 1.25805	SlogP: -4.1639	Reactive groups: 0

Topological Properties
Globularity: 0.1339	Sterimol/B1: 2.99007	Sterimol/B2: 3.57839	Sterimol/B3: 3.64348
Sterimol/B4: 4.59943	Sterimol/L: 12.1699

Surface and Volume Properties
Accessible surface: 394.23	Positive charged surface: 215.216	Negative charged surface: 179.013	Volume: 186.375
Hydrophobic surface: 105.69	Hydrophilic surface: 288.54

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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:

MMs03404961
PUBCHEM-ZINC05830072