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MMsINC code: MMs00366146

Type: Ionized
Formula: C₁₉H₂₃ClN₃O₃S+

SMILES:

Clc1ccccc1C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)C)cc2)CC1

InChI:

InChI=1/C19H22ClN3O3S/c1-15(24)21-17-6-8-18(9-7-17)27(25,26)23-12-10-22(11-13-23)14-16-4-2-3-5-19(16)20/h2-9H,10-14H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9624 kcal/mol

Physical Properties
Molecular Weight: 408.93 g/mol	logS: -4.03242	SlogP: 1.6542	Reactive groups: 0

Topological Properties
Globularity: 0.0985568	Sterimol/B1: 2.62104	Sterimol/B2: 3.54651	Sterimol/B3: 4.72338
Sterimol/B4: 9.2368	Sterimol/L: 17.0477

Surface and Volume Properties
Accessible surface: 646.723	Positive charged surface: 368.102	Negative charged surface: 278.621	Volume: 371.875
Hydrophobic surface: 513.175	Hydrophilic surface: 133.548

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

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Parent related molecule:

MMs00366145
ASINEX-ZINC04725306