MMsINC Database Search


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MMsINC code: MMs01381461

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1868 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.91945	SlogP: 1.6259	Reactive groups: 0

Topological Properties
Globularity: 0.0547293	Sterimol/B1: 2.76369	Sterimol/B2: 4.40325	Sterimol/B3: 4.74854
Sterimol/B4: 5.83544	Sterimol/L: 17.3464

Surface and Volume Properties
Accessible surface: 578.549	Positive charged surface: 384.182	Negative charged surface: 194.367	Volume: 319.375
Hydrophobic surface: 434.466	Hydrophilic surface: 144.083

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.