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MMsINC code: MMs01317300

Type: Ionized
Formula: C₂₀H₂₇ClN₃O₂S+

SMILES:

Clc1cc(N2CC[NH+](CC2)CC(NS(=O)(=O)c2ccccc2)(C)C)ccc1

InChI:

InChI=1/C20H26ClN3O2S/c1-20(2,22-27(25,26)19-9-4-3-5-10-19)16-23-11-13-24(14-12-23)18-8-6-7-17(21)15-18/h3-10,15,22H,11-14,16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.684 kcal/mol

Physical Properties
Molecular Weight: 408.974 g/mol	logS: -4.35566	SlogP: 1.802	Reactive groups: 0

Topological Properties
Globularity: 0.165527	Sterimol/B1: 2.20567	Sterimol/B2: 3.9102	Sterimol/B3: 4.49901
Sterimol/B4: 8.76907	Sterimol/L: 15.7688

Surface and Volume Properties
Accessible surface: 620.972	Positive charged surface: 355.375	Negative charged surface: 265.597	Volume: 389.375
Hydrophobic surface: 507.58	Hydrophilic surface: 113.392

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

search links for this molecule:

Parent related molecule:

MMs01317299
ENAMINE-ZINC03227845