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MMsINC code: MMs00160541

Type: Neutral
Formula: C₂₀H₂₄ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CC(=O)N2CCN(CC2)Cc2ccccc2)C)cc1

InChI:

InChI=1/C20H24ClN3O3S/c1-22(28(26,27)19-9-7-18(21)8-10-19)16-20(25)24-13-11-23(12-14-24)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5295 kcal/mol

Physical Properties
Molecular Weight: 421.949 g/mol	logS: -3.91394	SlogP: 2.5713	Reactive groups: 0

Topological Properties
Globularity: 0.0592371	Sterimol/B1: 2.20243	Sterimol/B2: 2.89139	Sterimol/B3: 5.18228
Sterimol/B4: 8.6978	Sterimol/L: 18.2438

Surface and Volume Properties
Accessible surface: 683.082	Positive charged surface: 405.566	Negative charged surface: 277.516	Volume: 384.5
Hydrophobic surface: 601.307	Hydrophilic surface: 81.775

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

MMs00160542
ASINEX-ZINC00780736