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MMsINC code: MMs00894582

Type: Ionized
Formula: C₂₀H₂₄ClN₂O₄S+

SMILES:

Clc1ccc(S(=O)(=O)N2CC[NH+](CC2)CC(=O)c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C20H23ClN2O4S/c1-2-27-18-7-3-16(4-8-18)20(24)15-22-11-13-23(14-12-22)28(25,26)19-9-5-17(21)6-10-19/h3-10H,2,11-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5169 kcal/mol

Physical Properties
Molecular Weight: 423.941 g/mol	logS: -4.53191	SlogP: 1.5108	Reactive groups: 0

Topological Properties
Globularity: 0.0400075	Sterimol/B1: 4.08904	Sterimol/B2: 4.28435	Sterimol/B3: 4.82215
Sterimol/B4: 4.90602	Sterimol/L: 21.9441

Surface and Volume Properties
Accessible surface: 694.105	Positive charged surface: 404.683	Negative charged surface: 289.421	Volume: 386.25
Hydrophobic surface: 555.974	Hydrophilic surface: 138.131

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00894581
CHEMDIV-ZINC02939329