MMsINC Database Search


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MMsINC code: MMs01628348

Type: Neutral
Formula: C₁₈H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NC(CC)(CC)C#C

InChI:

InChI=1/C18H24N2O4S/c1-4-18(5-2,6-3)19-17(21)15-8-7-9-16(14-15)25(22,23)20-10-12-24-13-11-20/h1,7-9,14H,5-6,10-13H2,2-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7625 kcal/mol

Physical Properties
Molecular Weight: 364.466 g/mol	logS: -3.71266	SlogP: 1.62931	Reactive groups: 0

Topological Properties
Globularity: 0.0704236	Sterimol/B1: 2.54149	Sterimol/B2: 4.36144	Sterimol/B3: 5.3745
Sterimol/B4: 6.17483	Sterimol/L: 17.3535

Surface and Volume Properties
Accessible surface: 612.526	Positive charged surface: 378.564	Negative charged surface: 233.961	Volume: 344.25
Hydrophobic surface: 481.219	Hydrophilic surface: 131.307

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.