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MMsINC code: MMs00438371

Type: Ionized
Formula: C₂₀H₂₇N₂O₄S+

SMILES:

S(=O)(=O)(N(CC(O)C[NH+]1CCCC1)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/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5711 kcal/mol

Physical Properties
Molecular Weight: 391.512 g/mol	logS: -3.39602	SlogP: 0.9301	Reactive groups: 0

Topological Properties
Globularity: 0.0794413	Sterimol/B1: 2.33	Sterimol/B2: 3.5785	Sterimol/B3: 4.88547
Sterimol/B4: 10.5383	Sterimol/L: 17.0532

Surface and Volume Properties
Accessible surface: 655.989	Positive charged surface: 468.583	Negative charged surface: 187.406	Volume: 377.5
Hydrophobic surface: 563.657	Hydrophilic surface: 92.332

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs00438370
ASINEX-ZINC05023381