MMsINC Database Search


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MMsINC code: MMs03078822

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)=-10.1513 kcal/mol

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

Topological Properties
Globularity: 0.240997	Sterimol/B1: 3.3674	Sterimol/B2: 4.09212	Sterimol/B3: 4.343
Sterimol/B4: 4.97586	Sterimol/L: 11.3427

Surface and Volume Properties
Accessible surface: 391.557	Positive charged surface: 207.779	Negative charged surface: 183.777	Volume: 184.25
Hydrophobic surface: 113.633	Hydrophilic surface: 277.924

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:

MMs03078821
PUBCHEM-ZINC03869698