MMsINC Database Search


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MMsINC code: MMs02387757

Type: Neutral
Formula: C₁₈H₂₈O₄S

SMILES:

S(=O)(=O)(CCCCCCCCCCC(OC)=O)c1ccccc1

InChI:

InChI=1/C18H28O4S/c1-22-18(19)15-11-6-4-2-3-5-7-12-16-23(20,21)17-13-9-8-10-14-17/h8-10,13-14H,2-7,11-12,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4729 kcal/mol

Physical Properties
Molecular Weight: 340.484 g/mol	logS: -4.99707	SlogP: 4.1442	Reactive groups: 1

Topological Properties
Globularity: 0.022135	Sterimol/B1: 2.73236	Sterimol/B2: 3.6185	Sterimol/B3: 3.61977
Sterimol/B4: 4.67111	Sterimol/L: 24.5946

Surface and Volume Properties
Accessible surface: 672.17	Positive charged surface: 472.237	Negative charged surface: 199.933	Volume: 343.375
Hydrophobic surface: 571.55	Hydrophilic surface: 100.62

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.