MMsINC Database Search


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MMsINC code: MMs03541354

Type: Neutral
Formula: C₁₇H₂₆O₅S

SMILES:

S(O)(=O)(=O)c1ccccc1CCCCCCCCCCC(O)=O

InChI:

InChI=1/C17H26O5S/c18-17(19)14-8-6-4-2-1-3-5-7-11-15-12-9-10-13-16(15)23(20,21)22/h9-10,12-13H,1-8,11,14H2,(H,18,19)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.411 kcal/mol

Physical Properties
Molecular Weight: 342.456 g/mol	logS: -5.15605	SlogP: 3.50557	Reactive groups: 0

Topological Properties
Globularity: 0.0309148	Sterimol/B1: 2.43583	Sterimol/B2: 2.54704	Sterimol/B3: 4.00644
Sterimol/B4: 7.27074	Sterimol/L: 21.7891

Surface and Volume Properties
Accessible surface: 637.266	Positive charged surface: 413.269	Negative charged surface: 223.997	Volume: 325.125
Hydrophobic surface: 441.794	Hydrophilic surface: 195.472

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs03541355
PUBCHEM-ZINC06095290