MMsINC Database Search


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

MMsINC code: MMs03089636

Type: Ionized
Formula: C₆H₁₁O₉S-

SMILES:

S(OCC1OC(O)C(O)C(O)C1O)(=O)(=O)[O-]

InChI:

InChI=1/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/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)=30.9477 kcal/mol

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

Topological Properties
Globularity: 0.0800178	Sterimol/B1: 3.04824	Sterimol/B2: 3.08333	Sterimol/B3: 3.91702
Sterimol/B4: 5.11689	Sterimol/L: 12.1674

Surface and Volume Properties
Accessible surface: 410.4	Positive charged surface: 207.481	Negative charged surface: 202.919	Volume: 182.375
Hydrophobic surface: 100.256	Hydrophilic surface: 310.144

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:

MMs03089635
PUBCHEM-ZINC04095942