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MMsINC code: MMs00198625

Type: Neutral
Formula: C₂₀H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(CC(O)CN1CCOCC1)c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C20H26N2O5S/c1-26-19-9-7-17(8-10-19)22(28(24,25)20-5-3-2-4-6-20)16-18(23)15-21-11-13-27-14-12-21/h2-10,18,23H,11-16H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.089 kcal/mol

Physical Properties
Molecular Weight: 406.503 g/mol	logS: -3.15951	SlogP: 1.5836	Reactive groups: 0

Topological Properties
Globularity: 0.0623994	Sterimol/B1: 2.5132	Sterimol/B2: 2.594	Sterimol/B3: 4.72007
Sterimol/B4: 12.2726	Sterimol/L: 16.2973

Surface and Volume Properties
Accessible surface: 645.882	Positive charged surface: 447.896	Negative charged surface: 197.986	Volume: 374.375
Hydrophobic surface: 550.101	Hydrophilic surface: 95.781

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00198626
ASINEX-ZINC00864158