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MMsINC code: MMs02749202

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄S

SMILES:

Clc1ccc(cc1)CNC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C22H21ClN2O4S/c23-19-8-6-18(7-9-19)14-24-22(26)16-29-20-10-12-21(13-11-20)30(27,28)25-15-17-4-2-1-3-5-17/h1-13,25H,14-16H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9985 kcal/mol

Physical Properties
Molecular Weight: 444.939 g/mol	logS: -5.7159	SlogP: 4.0465	Reactive groups: 0

Topological Properties
Globularity: 0.0465916	Sterimol/B1: 2.44504	Sterimol/B2: 3.37207	Sterimol/B3: 5.01966
Sterimol/B4: 8.08415	Sterimol/L: 22.0619

Surface and Volume Properties
Accessible surface: 758.33	Positive charged surface: 378.404	Negative charged surface: 379.926	Volume: 396.625
Hydrophobic surface: 610.724	Hydrophilic surface: 147.606

Pharmacophoric Properties
Hydrogen bond donors: 2	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.