MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03078824

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)=-6.65142 kcal/mol

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

Topological Properties
Globularity: 0.159	Sterimol/B1: 3.17659	Sterimol/B2: 3.54642	Sterimol/B3: 3.62303
Sterimol/B4: 4.55269	Sterimol/L: 11.9995

Surface and Volume Properties
Accessible surface: 379.075	Positive charged surface: 200.968	Negative charged surface: 178.107	Volume: 183.625
Hydrophobic surface: 114.073	Hydrophilic surface: 265.002

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:

MMs03078823
PUBCHEM-ZINC03869699