MMsINC Database Search


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MMsINC code: MMs03759688

Type: Ionized
Formula: C₈H₁₅O₉S-

SMILES:

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

InChI:

InChI=1/C8H16O9S/c1-14-6-5(9)4(3-16-18(11,12)13)17-8(10)7(6)15-2/h4-10H,3H2,1-2H3,(H,11,12,13)/p-1/t4-,5-,6+,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.809 kcal/mol

Physical Properties
Molecular Weight: 287.265 g/mol	logS: 0.01042	SlogP: -2.4287	Reactive groups: 0

Topological Properties
Globularity: 0.0811515	Sterimol/B1: 2.46144	Sterimol/B2: 3.35957	Sterimol/B3: 3.45351
Sterimol/B4: 6.37961	Sterimol/L: 13.5808

Surface and Volume Properties
Accessible surface: 465.873	Positive charged surface: 293.471	Negative charged surface: 172.402	Volume: 222.375
Hydrophobic surface: 235.468	Hydrophilic surface: 230.405

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Parent related molecule:

MMs03759687
PUBCHEM-ZINC06483310