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MMsINC code: MMs00444322

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1C

InChI:

InChI=1/C16H18N2O3S2/c1-12-6-2-3-7-14(12)17-16(19)15-10-13(11-22-15)23(20,21)18-8-4-5-9-18/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4182 kcal/mol

Physical Properties
Molecular Weight: 350.463 g/mol	logS: -3.78795	SlogP: 3.09332	Reactive groups: 0

Topological Properties
Globularity: 0.082623	Sterimol/B1: 2.05357	Sterimol/B2: 3.62025	Sterimol/B3: 5.21356
Sterimol/B4: 6.67388	Sterimol/L: 17.0586

Surface and Volume Properties
Accessible surface: 577.613	Positive charged surface: 321.387	Negative charged surface: 256.226	Volume: 311.25
Hydrophobic surface: 486.665	Hydrophilic surface: 90.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.