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MMsINC code: MMs03671087

Type: Ionized
Formula: C₁₇H₂₇N₂O₂S+

SMILES:

s1ccc(C)c1C[NH+]1CCC(CC1)C(=O)NCC1OCCC1

InChI:

InChI=1/C17H26N2O2S/c1-13-6-10-22-16(13)12-19-7-4-14(5-8-19)17(20)18-11-15-3-2-9-21-15/h6,10,14-15H,2-5,7-9,11-12H2,1H3,(H,18,20)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7663 kcal/mol

Physical Properties
Molecular Weight: 323.481 g/mol	logS: -2.37553	SlogP: 1.41302	Reactive groups: 0

Topological Properties
Globularity: 0.0650892	Sterimol/B1: 2.30413	Sterimol/B2: 2.55121	Sterimol/B3: 5.90284
Sterimol/B4: 6.97317	Sterimol/L: 16.9647

Surface and Volume Properties
Accessible surface: 605.382	Positive charged surface: 438.675	Negative charged surface: 166.707	Volume: 328.625
Hydrophobic surface: 540.114	Hydrophilic surface: 65.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03671086
PUBCHEM-ZINC06319332