MMsINC Database Search


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MMsINC code: MMs02263441

Type: Neutral
Formula: C₁₄H₂₀O₅S

SMILES:

S(OCCCCCC(OC)=O)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C14H20O5S/c1-12-7-9-13(10-8-12)20(16,17)19-11-5-3-4-6-14(15)18-2/h7-10H,3-6,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9449 kcal/mol

Physical Properties
Molecular Weight: 300.375 g/mol	logS: -3.14945	SlogP: 2.43372	Reactive groups: 1

Topological Properties
Globularity: 0.0490246	Sterimol/B1: 2.2576	Sterimol/B2: 3.29722	Sterimol/B3: 3.58967
Sterimol/B4: 7.93197	Sterimol/L: 18.1232

Surface and Volume Properties
Accessible surface: 573.965	Positive charged surface: 370.6	Negative charged surface: 203.366	Volume: 280
Hydrophobic surface: 458.569	Hydrophilic surface: 115.396

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.