MMsINC Database Search


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MMsINC code: MMs03496296

Type: Ionized
Formula: C₁₈H₂₉O₅S-

SMILES:

S(=O)(=O)([O-])CCOCCOc1ccccc1CC(CC(C)(C)C)C

InChI:

InChI=1/C18H30O5S/c1-15(14-18(2,3)4)13-16-7-5-6-8-17(16)23-10-9-22-11-12-24(19,20)21/h5-8,15H,9-14H2,1-4H3,(H,19,20,21)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0459 kcal/mol

Physical Properties
Molecular Weight: 357.491 g/mol	logS: -5.43698	SlogP: 3.24197	Reactive groups: 0

Topological Properties
Globularity: 0.108755	Sterimol/B1: 2.23077	Sterimol/B2: 5.53225	Sterimol/B3: 6.02694
Sterimol/B4: 7.29919	Sterimol/L: 16.1565

Surface and Volume Properties
Accessible surface: 647.914	Positive charged surface: 400.306	Negative charged surface: 247.607	Volume: 354
Hydrophobic surface: 470.284	Hydrophilic surface: 177.63

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs03496295
PUBCHEM-ZINC06021070