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MMsINC code: MMs00347284

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C)c(OCC(=O)NC2CC2)cc1

InChI:

InChI=1/C16H22N2O5S/c1-12-10-14(24(20,21)18-6-8-22-9-7-18)4-5-15(12)23-11-16(19)17-13-2-3-13/h4-5,10,13H,2-3,6-9,11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5457 kcal/mol

Physical Properties
Molecular Weight: 354.427 g/mol	logS: -2.52572	SlogP: 0.67332	Reactive groups: 0

Topological Properties
Globularity: 0.0414982	Sterimol/B1: 2.0948	Sterimol/B2: 3.16074	Sterimol/B3: 4.4048
Sterimol/B4: 7.81949	Sterimol/L: 18.6818

Surface and Volume Properties
Accessible surface: 620.589	Positive charged surface: 423.624	Negative charged surface: 196.966	Volume: 323.25
Hydrophobic surface: 454.03	Hydrophilic surface: 166.559

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.