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MMsINC code: MMs02879130

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.18756 kcal/mol

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

Topological Properties
Globularity: 0.180196	Sterimol/B1: 2.10627	Sterimol/B2: 2.49375	Sterimol/B3: 4.405
Sterimol/B4: 5.92211	Sterimol/L: 11.1948

Surface and Volume Properties
Accessible surface: 380.697	Positive charged surface: 234.564	Negative charged surface: 146.134	Volume: 183.75
Hydrophobic surface: 213.581	Hydrophilic surface: 167.116

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

MMs02879131
PUBCHEM-ZINC02166941