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MMsINC code: MMs02879128

Type: Neutral
Formula: C₈H₁₆O₄S

SMILES:

S(OC1CC(CC(C1)C)C)(O)(=O)=O

InChI:

InChI=1/C8H16O4S/c1-6-3-7(2)5-8(4-6)12-13(9,10)11/h6-8H,3-5H2,1-2H3,(H,9,10,11)/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.29434 kcal/mol

Physical Properties
Molecular Weight: 208.278 g/mol	logS: -2.36723	SlogP: 1.0648	Reactive groups: 0

Topological Properties
Globularity: 0.224827	Sterimol/B1: 2.21135	Sterimol/B2: 2.93978	Sterimol/B3: 3.72556
Sterimol/B4: 6.66189	Sterimol/L: 10.8086

Surface and Volume Properties
Accessible surface: 381.834	Positive charged surface: 235.32	Negative charged surface: 146.514	Volume: 182.25
Hydrophobic surface: 212.114	Hydrophilic surface: 169.72

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02879129
PUBCHEM-ZINC02166940