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MMsINC code: MMs01905804

Type: Ionized
Formula: C₁₉H₂₄ClN₄OS+

SMILES:

Clc1ccccc1C[NH+]1CCN(CC1)CC(=O)N\N=C(/C)\c1sccc1

InChI:

InChI=1/C19H23ClN4OS/c1-15(18-7-4-12-26-18)21-22-19(25)14-24-10-8-23(9-11-24)13-16-5-2-3-6-17(16)20/h2-7,12H,8-11,13-14H2,1H3,(H,22,25)/p+1/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.3 kcal/mol

Physical Properties
Molecular Weight: 391.947 g/mol	logS: -4.3055	SlogP: 1.9088	Reactive groups: 0

Topological Properties
Globularity: 0.115581	Sterimol/B1: 2.42597	Sterimol/B2: 5.30365	Sterimol/B3: 5.59227
Sterimol/B4: 6.76354	Sterimol/L: 16.2023

Surface and Volume Properties
Accessible surface: 665.617	Positive charged surface: 391.367	Negative charged surface: 274.25	Volume: 373.25
Hydrophobic surface: 585.081	Hydrophilic surface: 80.536

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01905803
IBS-ZINC04898159