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MMsINC code: MMs02520797

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S₂

SMILES:

s1cccc1C(N1CCOCC1)C(NC(=O)c1sccc1)C

InChI:

InChI=1/C16H20N2O2S2/c1-12(17-16(19)14-5-3-11-22-14)15(13-4-2-10-21-13)18-6-8-20-9-7-18/h2-5,10-12,15H,6-9H2,1H3,(H,17,19)/t12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8752 kcal/mol

Physical Properties
Molecular Weight: 336.48 g/mol	logS: -3.42883	SlogP: 3.0969	Reactive groups: 0

Topological Properties
Globularity: 0.0870137	Sterimol/B1: 1.99117	Sterimol/B2: 3.78151	Sterimol/B3: 5.12081
Sterimol/B4: 6.95842	Sterimol/L: 15.4717

Surface and Volume Properties
Accessible surface: 551.546	Positive charged surface: 326.717	Negative charged surface: 224.829	Volume: 310.75
Hydrophobic surface: 486.026	Hydrophilic surface: 65.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02520798
NIH-ZINC00251556