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MMsINC code: MMs01414425

Type: Ionized
Formula: C₁₉H₂₅N₂O₂S+

SMILES:

s1c(ccc1C)C(=O)NC(C([NH+]1CCOCC1)c1ccccc1)C

InChI:

InChI=1/C19H24N2O2S/c1-14-8-9-17(24-14)19(22)20-15(2)18(16-6-4-3-5-7-16)21-10-12-23-13-11-21/h3-9,15,18H,10-13H2,1-2H3,(H,20,22)/p+1/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8817 kcal/mol

Physical Properties
Molecular Weight: 345.487 g/mol	logS: -3.91116	SlogP: 1.92672	Reactive groups: 0

Topological Properties
Globularity: 0.147085	Sterimol/B1: 2.26945	Sterimol/B2: 4.57009	Sterimol/B3: 5.67467
Sterimol/B4: 6.77545	Sterimol/L: 16.2341

Surface and Volume Properties
Accessible surface: 606.377	Positive charged surface: 399.468	Negative charged surface: 206.909	Volume: 348.25
Hydrophobic surface: 535.909	Hydrophilic surface: 70.468

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01414424
ENAMINE-ZINC03392382