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MMsINC code: MMs01435406

Type: Neutral
Formula: C₁₆H₂₆N₃O₃S+

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc([nH+]c1)N(C)C1CCCCC1

InChI:

InChI=1/C16H25N3O3S/c1-18(14-5-3-2-4-6-14)16-8-7-15(13-17-16)23(20,21)19-9-11-22-12-10-19/h7-8,13-14H,2-6,9-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1306 kcal/mol

Physical Properties
Molecular Weight: 340.468 g/mol	logS: -2.0172	SlogP: 1.2905	Reactive groups: 0

Topological Properties
Globularity: 0.0814929	Sterimol/B1: 2.20726	Sterimol/B2: 2.4667	Sterimol/B3: 5.98118
Sterimol/B4: 6.10174	Sterimol/L: 16.4776

Surface and Volume Properties
Accessible surface: 577.115	Positive charged surface: 448.736	Negative charged surface: 128.379	Volume: 324.625
Hydrophobic surface: 471.741	Hydrophilic surface: 105.374

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

MMs01435407
ENAMINE-ZINC03427416