MMsINC Database Search


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MMsINC code: MMs03421793

Type: Neutral
Formula: C₅H₁₂O₆S₂

SMILES:

S(OCC)(=O)(=O)CCCS(O)(=O)=O

InChI:

InChI=1/C5H12O6S2/c1-2-11-13(9,10)5-3-4-12(6,7)8/h2-5H2,1H3,(H,6,7,8)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.18169 kcal/mol

Physical Properties
Molecular Weight: 232.277 g/mol	logS: -0.5058	SlogP: -0.9351	Reactive groups: 1

Topological Properties
Globularity: 0.0604246	Sterimol/B1: 2.22938	Sterimol/B2: 2.80227	Sterimol/B3: 3.5761
Sterimol/B4: 4.98648	Sterimol/L: 13.8137

Surface and Volume Properties
Accessible surface: 409.026	Positive charged surface: 211.24	Negative charged surface: 197.786	Volume: 172.875
Hydrophobic surface: 183.902	Hydrophilic surface: 225.124

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03421794
PUBCHEM-ZINC05860433