MMsINC Database Search


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MMsINC code: MMs01300923

Type: Neutral
Formula: C₁₆H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(OCC(=O)NC(CC)C)cc1

InChI:

InChI=1/C16H24N2O5S/c1-3-13(2)17-16(19)12-23-14-4-6-15(7-5-14)24(20,21)18-8-10-22-11-9-18/h4-7,13H,3,8-12H2,1-2H3,(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6025 kcal/mol

Physical Properties
Molecular Weight: 356.443 g/mol	logS: -2.66906	SlogP: 1.001	Reactive groups: 0

Topological Properties
Globularity: 0.0544609	Sterimol/B1: 2.58457	Sterimol/B2: 3.27794	Sterimol/B3: 5.37978
Sterimol/B4: 5.50332	Sterimol/L: 18.709

Surface and Volume Properties
Accessible surface: 621.52	Positive charged surface: 427.184	Negative charged surface: 194.337	Volume: 330.125
Hydrophobic surface: 463.895	Hydrophilic surface: 157.625

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.