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MMsINC code: MMs01353080

Type: Ionized
Formula: C₁₉H₂₆N₃O₂S+

SMILES:

s1cccc1CC(=O)Nc1ccc(cc1)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C19H25N3O2S/c1-3-22(4-2)12-11-20-19(24)15-7-9-16(10-8-15)21-18(23)14-17-6-5-13-25-17/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,20,24)(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7431 kcal/mol

Physical Properties
Molecular Weight: 360.502 g/mol	logS: -3.89706	SlogP: 1.58377	Reactive groups: 0

Topological Properties
Globularity: 0.0445145	Sterimol/B1: 2.24822	Sterimol/B2: 3.31452	Sterimol/B3: 4.34184
Sterimol/B4: 6.60958	Sterimol/L: 20.114

Surface and Volume Properties
Accessible surface: 673.875	Positive charged surface: 429.208	Negative charged surface: 244.667	Volume: 365
Hydrophobic surface: 536.72	Hydrophilic surface: 137.155

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01353079
ENAMINE-ZINC03290647