MMsINC Database Search


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MMsINC code: MMs00102685

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1cc(OCC)ccc1OCC

InChI:

InChI=1/C16H20N2O4S/c1-3-21-14-8-9-15(22-4-2)16(11-14)23(19,20)18-12-13-7-5-6-10-17-13/h5-11,18H,3-4,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1676 kcal/mol

Physical Properties
Molecular Weight: 336.412 g/mol	logS: -2.64072	SlogP: 2.6239	Reactive groups: 0

Topological Properties
Globularity: 0.100142	Sterimol/B1: 2.48609	Sterimol/B2: 3.6887	Sterimol/B3: 5.39523
Sterimol/B4: 7.30654	Sterimol/L: 17.2539

Surface and Volume Properties
Accessible surface: 582.588	Positive charged surface: 363.435	Negative charged surface: 219.153	Volume: 309.75
Hydrophobic surface: 436.919	Hydrophilic surface: 145.669

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.