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MMsINC code: MMs00219304

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S₂

SMILES:

S(C)c1cc(OC)c(cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1

InChI:

InChI=1/C19H22N2O5S2/c1-25-18-13-15(27-2)5-8-17(18)19(22)20-14-3-6-16(7-4-14)28(23,24)21-9-11-26-12-10-21/h3-8,13H,9-12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.787 kcal/mol

Physical Properties
Molecular Weight: 422.526 g/mol	logS: -4.63169	SlogP: 2.6903	Reactive groups: 0

Topological Properties
Globularity: 0.0319578	Sterimol/B1: 2.4624	Sterimol/B2: 4.04873	Sterimol/B3: 4.05706
Sterimol/B4: 8.02975	Sterimol/L: 19.8868

Surface and Volume Properties
Accessible surface: 670.314	Positive charged surface: 432.871	Negative charged surface: 237.443	Volume: 373
Hydrophobic surface: 526.282	Hydrophilic surface: 144.032

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.