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MMsINC code: MMs03278175

Type: Neutral
Formula: C₈H₁₄O₄S₂

SMILES:

S(C(CC(O)=O)C(O)=O)CCSCC

InChI:

InChI=1/C8H14O4S2/c1-2-13-3-4-14-6(8(11)12)5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.4549 kcal/mol

Physical Properties
Molecular Weight: 238.328 g/mol	logS: -1.77511	SlogP: 1.4006	Reactive groups: 0

Topological Properties
Globularity: 0.0432103	Sterimol/B1: 2.69662	Sterimol/B2: 3.1492	Sterimol/B3: 4.41464
Sterimol/B4: 4.84054	Sterimol/L: 14.8909

Surface and Volume Properties
Accessible surface: 460.89	Positive charged surface: 291.323	Negative charged surface: 169.567	Volume: 209
Hydrophobic surface: 210.987	Hydrophilic surface: 249.903

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03278176
PUBCHEM-ZINC05467525