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MMsINC code: MMs00234949

Type: Ionized
Formula: C₂₂H₁₉ClNO₄S-

SMILES:

Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)C(=O)[O-])CCc1ccccc1

InChI:

InChI=1/C22H20ClNO4S/c23-20-10-6-18(7-11-20)16-24(15-14-17-4-2-1-3-5-17)29(27,28)21-12-8-19(9-13-21)22(25)26/h1-13H,14-16H2,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9548 kcal/mol

Physical Properties
Molecular Weight: 428.916 g/mol	logS: -5.85985	SlogP: 3.40347	Reactive groups: 0

Topological Properties
Globularity: 0.174453	Sterimol/B1: 2.4834	Sterimol/B2: 4.28597	Sterimol/B3: 5.15223
Sterimol/B4: 9.80912	Sterimol/L: 16.7892

Surface and Volume Properties
Accessible surface: 652.591	Positive charged surface: 274.835	Negative charged surface: 377.756	Volume: 388.375
Hydrophobic surface: 500.897	Hydrophilic surface: 151.694

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

MMs00234948
ASINEX-ZINC01325413