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MMsINC code: MMs01521887

Type: Neutral
Formula: C₂₃H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1ccccc1-c1ccccc1

InChI:

InChI=1/C23H22N2O4S/c26-23(24-22-12-5-4-11-21(22)18-7-2-1-3-8-18)19-9-6-10-20(17-19)30(27,28)25-13-15-29-16-14-25/h1-12,17H,13-16H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.277 kcal/mol

Physical Properties
Molecular Weight: 422.505 g/mol	logS: -5.98629	SlogP: 3.6268	Reactive groups: 0

Topological Properties
Globularity: 0.0786252	Sterimol/B1: 2.54767	Sterimol/B2: 2.99956	Sterimol/B3: 5.24324
Sterimol/B4: 9.45665	Sterimol/L: 16.8846

Surface and Volume Properties
Accessible surface: 673.045	Positive charged surface: 397.908	Negative charged surface: 271.179	Volume: 388.625
Hydrophobic surface: 575.634	Hydrophilic surface: 97.411

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.