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MMsINC code: MMs01390865

Type: Ionized
Formula: C₂₀H₂₆ClN₂O₂S+

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccccc2C[NH+](C)C2CCCCC2)cc1

InChI:

InChI=1/C20H25ClN2O2S/c1-23(18-8-3-2-4-9-18)15-16-7-5-6-10-20(16)22-26(24,25)19-13-11-17(21)12-14-19/h5-7,10-14,18,22H,2-4,8-9,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3941 kcal/mol

Physical Properties
Molecular Weight: 393.959 g/mol	logS: -5.09921	SlogP: 3.7546	Reactive groups: 0

Topological Properties
Globularity: 0.293234	Sterimol/B1: 2.44966	Sterimol/B2: 3.94437	Sterimol/B3: 6.90117
Sterimol/B4: 7.34169	Sterimol/L: 14.3032

Surface and Volume Properties
Accessible surface: 577.577	Positive charged surface: 339.115	Negative charged surface: 238.462	Volume: 376.25
Hydrophobic surface: 491.65	Hydrophilic surface: 85.927

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01390864
ENAMINE-ZINC03353119