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MMsINC code: MMs00438368

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC(O)CN1CCCC1)c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C20H26N2O4S/c1-26-19-11-9-17(10-12-19)22(16-18(23)15-21-13-5-6-14-21)27(24,25)20-7-3-2-4-8-20/h2-4,7-12,18,23H,5-6,13-16H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.065 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -3.42041	SlogP: 2.3472	Reactive groups: 0

Topological Properties
Globularity: 0.181431	Sterimol/B1: 1.969	Sterimol/B2: 3.00446	Sterimol/B3: 5.85077
Sterimol/B4: 10.3383	Sterimol/L: 14.6759

Surface and Volume Properties
Accessible surface: 625.62	Positive charged surface: 425.819	Negative charged surface: 199.801	Volume: 368.25
Hydrophobic surface: 554.87	Hydrophilic surface: 70.75

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00438369
ASINEX-ZINC05023379