MMsINC Database Search


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MMsINC code: MMs03585870

Type: Neutral
Formula: C₆H₁₂O₆S

SMILES:

S(O)C1C(O)C(O)C(OC1CO)O

InChI:

InChI=1/C6H12O6S/c7-1-2-5(13-11)3(8)4(9)6(10)12-2/h2-11H,1H2/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)=70.0687 kcal/mol

Physical Properties
Molecular Weight: 212.222 g/mol	logS: 0.14615	SlogP: -2.5732	Reactive groups: 1

Topological Properties
Globularity: 0.153897	Sterimol/B1: 2.73251	Sterimol/B2: 3.37542	Sterimol/B3: 3.48916
Sterimol/B4: 6.06387	Sterimol/L: 10.3045

Surface and Volume Properties
Accessible surface: 372.062	Positive charged surface: 258.329	Negative charged surface: 113.732	Volume: 167.25
Hydrophobic surface: 104.311	Hydrophilic surface: 267.751

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.