MMsINC Database Search


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

MMsINC code: MMs03404825

Type: Ionized
Formula: C₆H₁₁O₉S-

SMILES:

S(OC1C(O)C(OC(O)C1O)CO)(=O)(=O)[O-]

InChI:

InChI=1/C6H12O9S/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/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)=18.2344 kcal/mol

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

Topological Properties
Globularity: 0.127008	Sterimol/B1: 2.4633	Sterimol/B2: 3.24657	Sterimol/B3: 3.2823
Sterimol/B4: 5.94182	Sterimol/L: 11.9461

Surface and Volume Properties
Accessible surface: 388.129	Positive charged surface: 197.506	Negative charged surface: 190.623	Volume: 179.375
Hydrophobic surface: 114.984	Hydrophilic surface: 273.145

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:

MMs03404824
PUBCHEM-ZINC05829868