MMsINC Database Search


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MMsINC code: MMs03404954

Type: Neutral
Formula: C₆H₁₂O₆S

SMILES:

SOC1C(O)C(O)C(OC1CO)O

InChI:

InChI=1/C6H12O6S/c7-1-2-5(12-13)3(8)4(9)6(10)11-2/h2-10,13H,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)=67.8409 kcal/mol

Physical Properties
Molecular Weight: 212.222 g/mol	logS: -0.19561	SlogP: -2.3523	Reactive groups: 1

Topological Properties
Globularity: 0.148865	Sterimol/B1: 2.72513	Sterimol/B2: 3.14071	Sterimol/B3: 3.34758
Sterimol/B4: 6.0111	Sterimol/L: 10.178

Surface and Volume Properties
Accessible surface: 375.857	Positive charged surface: 256.053	Negative charged surface: 119.804	Volume: 168.5
Hydrophobic surface: 182.032	Hydrophilic surface: 193.825

Pharmacophoric Properties
Hydrogen bond donors: 4	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.