MMsINC Database Search


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MMsINC code: MMs00167841

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)Nc1ccccc1

InChI:

InChI=1/C18H20N2O4S/c1-14-7-8-15(18(21)19-16-5-3-2-4-6-16)13-17(14)25(22,23)20-9-11-24-12-10-20/h2-8,13H,9-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.804 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -3.72038	SlogP: 2.26822	Reactive groups: 0

Topological Properties
Globularity: 0.0313206	Sterimol/B1: 2.56769	Sterimol/B2: 3.16122	Sterimol/B3: 4.03147
Sterimol/B4: 7.24057	Sterimol/L: 18.1828

Surface and Volume Properties
Accessible surface: 582.633	Positive charged surface: 355.187	Negative charged surface: 227.446	Volume: 326.625
Hydrophobic surface: 479.582	Hydrophilic surface: 103.051

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.