MMsINC Database Search


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MMsINC code: MMs00428078

Type: Neutral
Formula: C₁₆H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)N)c1cc(OCC)c(OCC)cc1

InChI:

InChI=1/C16H24N2O5S/c1-3-22-14-6-5-13(11-15(14)23-4-2)24(20,21)18-9-7-12(8-10-18)16(17)19/h5-6,11-12H,3-4,7-10H2,1-2H3,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9409 kcal/mol

Physical Properties
Molecular Weight: 356.443 g/mol	logS: -2.64104	SlogP: 1.37	Reactive groups: 0

Topological Properties
Globularity: 0.224742	Sterimol/B1: 2.53726	Sterimol/B2: 3.9886	Sterimol/B3: 6.36514
Sterimol/B4: 8.98503	Sterimol/L: 14.1407

Surface and Volume Properties
Accessible surface: 598.893	Positive charged surface: 413.226	Negative charged surface: 185.668	Volume: 325.625
Hydrophobic surface: 386.514	Hydrophilic surface: 212.379

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.