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MMsINC code: MMs02949418

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)c2ccc(OCCC)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4934 kcal/mol

Physical Properties
Molecular Weight: 422.933 g/mol	logS: -4.59541	SlogP: 3.2755	Reactive groups: 0

Topological Properties
Globularity: 0.0642294	Sterimol/B1: 3.27197	Sterimol/B2: 4.42199	Sterimol/B3: 4.86162
Sterimol/B4: 7.18568	Sterimol/L: 19.3861

Surface and Volume Properties
Accessible surface: 685.028	Positive charged surface: 390.77	Negative charged surface: 294.258	Volume: 379.625
Hydrophobic surface: 568.733	Hydrophilic surface: 116.295

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: no related molecules available.