MMsINC Database Search


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MMsINC code: MMs03404960

Type: Neutral
Formula: C₆H₁₃O₆S+

SMILES:

[SH+](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/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)=44.9151 kcal/mol

Physical Properties
Molecular Weight: 213.23 g/mol	logS: 0.27995	SlogP: -3.4915	Reactive groups: 0

Topological Properties
Globularity: 0.187998	Sterimol/B1: 2.66311	Sterimol/B2: 3.42514	Sterimol/B3: 3.56377
Sterimol/B4: 6.1402	Sterimol/L: 10.2997

Surface and Volume Properties
Accessible surface: 373.539	Positive charged surface: 275.927	Negative charged surface: 97.6125	Volume: 167.75
Hydrophobic surface: 121.524	Hydrophilic surface: 252.015

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
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.