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MMsINC code: MMs03038577

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₄S

SMILES:

Clc1ccccc1-c1[nH]c2c(cc(S(=O)(=O)N3CCOCC3)cc2)c1C=O

InChI:

InChI=1/C19H17ClN2O4S/c20-17-4-2-1-3-14(17)19-16(12-23)15-11-13(5-6-18(15)21-19)27(24,25)22-7-9-26-10-8-22/h1-6,11-12,21H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7837 kcal/mol

Physical Properties
Molecular Weight: 404.874 g/mol	logS: -5.0154	SlogP: 3.3217	Reactive groups: 1

Topological Properties
Globularity: 0.0684176	Sterimol/B1: 2.47665	Sterimol/B2: 4.36941	Sterimol/B3: 4.92918
Sterimol/B4: 6.19448	Sterimol/L: 17.7497

Surface and Volume Properties
Accessible surface: 610.656	Positive charged surface: 348.79	Negative charged surface: 256.061	Volume: 348
Hydrophobic surface: 482.027	Hydrophilic surface: 128.629

Pharmacophoric Properties
Hydrogen bond donors: 1	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.