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MMsINC code: MMs01354413

Type: Ionized
Formula: C₁₉H₂₆N₃O₂S+

SMILES:

s1ccc(C)c1C(=O)Nc1ccc(cc1)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C19H25N3O2S/c1-4-22(5-2)12-11-20-18(23)15-6-8-16(9-7-15)21-19(24)17-14(3)10-13-25-17/h6-10,13H,4-5,11-12H2,1-3H3,(H,20,23)(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.025 kcal/mol

Physical Properties
Molecular Weight: 360.502 g/mol	logS: -3.99606	SlogP: 1.96332	Reactive groups: 0

Topological Properties
Globularity: 0.0173362	Sterimol/B1: 2.44452	Sterimol/B2: 2.5166	Sterimol/B3: 4.36401
Sterimol/B4: 6.34994	Sterimol/L: 21.3573

Surface and Volume Properties
Accessible surface: 677.778	Positive charged surface: 420.176	Negative charged surface: 257.601	Volume: 364
Hydrophobic surface: 541.235	Hydrophilic surface: 136.543

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:

MMs01354412
ENAMINE-ZINC03293218