MMsINC Database Search


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MMsINC code: MMs03078820

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11 kcal/mol

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

Topological Properties
Globularity: 0.152811	Sterimol/B1: 3.07718	Sterimol/B2: 3.12047	Sterimol/B3: 3.37194
Sterimol/B4: 4.57702	Sterimol/L: 12.0219

Surface and Volume Properties
Accessible surface: 376.369	Positive charged surface: 199.481	Negative charged surface: 176.888	Volume: 182.875
Hydrophobic surface: 118.337	Hydrophilic surface: 258.032

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:

MMs03078819
PUBCHEM-ZINC03869697