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MMsINC code: MMs01617227

Type: Ionized
Formula: C₂₀H₂₈N₃O₂S+

SMILES:

S(=O)(=O)(NC(C[NH+]1CCN(CC1)c1ccccc1)(C)C)c1ccccc1

InChI:

InChI=1/C20H27N3O2S/c1-20(2,21-26(24,25)19-11-7-4-8-12-19)17-22-13-15-23(16-14-22)18-9-5-3-6-10-18/h3-12,21H,13-17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8549 kcal/mol

Physical Properties
Molecular Weight: 374.529 g/mol	logS: -3.62137	SlogP: 1.1486	Reactive groups: 0

Topological Properties
Globularity: 0.161145	Sterimol/B1: 2.18484	Sterimol/B2: 3.88581	Sterimol/B3: 4.59197
Sterimol/B4: 8.82753	Sterimol/L: 15.7526

Surface and Volume Properties
Accessible surface: 599.225	Positive charged surface: 382.022	Negative charged surface: 217.202	Volume: 375.5
Hydrophobic surface: 484.062	Hydrophilic surface: 115.163

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01617226
ENAMINE-ZINC05497157