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MMsINC code: MMs00723433

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₂S

SMILES:

Clc1cc(ccc1)CSCC(=O)Nc1ccccc1C(=O)NCC(C)C

InChI:

InChI=1/C20H23ClN2O2S/c1-14(2)11-22-20(25)17-8-3-4-9-18(17)23-19(24)13-26-12-15-6-5-7-16(21)10-15/h3-10,14H,11-13H2,1-2H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1742 kcal/mol

Physical Properties
Molecular Weight: 390.935 g/mol	logS: -5.95792	SlogP: 4.8641	Reactive groups: 0

Topological Properties
Globularity: 0.036177	Sterimol/B1: 2.26345	Sterimol/B2: 2.86663	Sterimol/B3: 4.35746
Sterimol/B4: 9.54004	Sterimol/L: 20.8527

Surface and Volume Properties
Accessible surface: 697.07	Positive charged surface: 399.144	Negative charged surface: 297.926	Volume: 370.375
Hydrophobic surface: 560.246	Hydrophilic surface: 136.824

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.