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MMsINC code: MMs01619909

Type: Neutral
Formula: C₂₀H₂₆ClN₃O₂S

SMILES:

Clc1ccc(S(=O)(=O)NC(CN2CCN(CC2)c2ccccc2)(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.222 kcal/mol

Physical Properties
Molecular Weight: 407.966 g/mol	logS: -4.38005	SlogP: 3.2191	Reactive groups: 0

Topological Properties
Globularity: 0.138098	Sterimol/B1: 2.86162	Sterimol/B2: 4.06643	Sterimol/B3: 4.64899
Sterimol/B4: 8.80351	Sterimol/L: 14.918

Surface and Volume Properties
Accessible surface: 600.752	Positive charged surface: 333.156	Negative charged surface: 267.596	Volume: 374.75
Hydrophobic surface: 498.183	Hydrophilic surface: 102.569

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01619910
ENAMINE-ZINC05523808