MMsINC Database Search


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MMsINC code: MMs01304871

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NCCCOCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.097 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.66857	SlogP: 1.6275	Reactive groups: 0

Topological Properties
Globularity: 0.043732	Sterimol/B1: 2.89058	Sterimol/B2: 4.45534	Sterimol/B3: 5.14784
Sterimol/B4: 5.37304	Sterimol/L: 19.9895

Surface and Volume Properties
Accessible surface: 633.279	Positive charged surface: 441.807	Negative charged surface: 191.472	Volume: 323.625
Hydrophobic surface: 500.312	Hydrophilic surface: 132.967

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.