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MMsINC code: MMs03041975

Type: Ionized
Formula: C₂₁H₂₇N₂OS+

SMILES:

S(C)c1ccccc1-c1[nH]c2c(cc(OCC)cc2)c1CCCC[NH3+]

InChI:

InChI=1/C21H26N2OS/c1-3-24-15-11-12-19-18(14-15)16(8-6-7-13-22)21(23-19)17-9-4-5-10-20(17)25-2/h4-5,9-12,14,23H,3,6-8,13,22H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4702 kcal/mol

Physical Properties
Molecular Weight: 355.526 g/mol	logS: -5.57449	SlogP: 4.52007	Reactive groups: 0

Topological Properties
Globularity: 0.120235	Sterimol/B1: 4.17878	Sterimol/B2: 4.62639	Sterimol/B3: 6.4332
Sterimol/B4: 7.08986	Sterimol/L: 17.07

Surface and Volume Properties
Accessible surface: 672.014	Positive charged surface: 467.615	Negative charged surface: 200.326	Volume: 371.75
Hydrophobic surface: 511.236	Hydrophilic surface: 160.778

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

MMs03041974
PUBCHEM-ZINC03687350