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MMsINC code: MMs01520517

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCCC1)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C20H23ClN2O3S/c1-14-6-8-17(12-15(14)2)22-20(24)16-7-9-18(21)19(13-16)27(25,26)23-10-4-3-5-11-23/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2626 kcal/mol

Physical Properties
Molecular Weight: 406.934 g/mol	logS: -5.70471	SlogP: 4.38374	Reactive groups: 0

Topological Properties
Globularity: 0.0475524	Sterimol/B1: 2.93999	Sterimol/B2: 3.52437	Sterimol/B3: 5.06742
Sterimol/B4: 6.20765	Sterimol/L: 19.3309

Surface and Volume Properties
Accessible surface: 648.341	Positive charged surface: 372.802	Negative charged surface: 275.539	Volume: 367.625
Hydrophobic surface: 559.108	Hydrophilic surface: 89.233

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: no related molecules available.