MMsINC Database Search


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MMsINC code: MMs01394516

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)N(CCCC)C

InChI:

InChI=1/C16H24N2O4S/c1-3-4-9-17(2)16(19)14-5-7-15(8-6-14)23(20,21)18-10-12-22-13-11-18/h5-8H,3-4,9-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2712 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.67426	SlogP: 1.5796	Reactive groups: 0

Topological Properties
Globularity: 0.037727	Sterimol/B1: 2.86984	Sterimol/B2: 3.62132	Sterimol/B3: 3.77692
Sterimol/B4: 5.03937	Sterimol/L: 18.7704

Surface and Volume Properties
Accessible surface: 594.011	Positive charged surface: 425.092	Negative charged surface: 168.919	Volume: 320.125
Hydrophobic surface: 472.572	Hydrophilic surface: 121.439

Pharmacophoric Properties
Hydrogen bond donors: 0	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.