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MMsINC code: MMs03159513

Type: Neutral
Formula: C₁₆H₂₃N₃O₅S

SMILES:

S(=O)(=O)(NC1CCN(CC1)C(OCC)=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H23N3O5S/c1-3-24-16(21)19-10-8-14(9-11-19)18-25(22,23)15-6-4-13(5-7-15)17-12(2)20/h4-7,14,18H,3,8-11H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.2723 kcal/mol

Physical Properties
Molecular Weight: 369.442 g/mol	logS: -2.4553	SlogP: 1.5442	Reactive groups: 0

Topological Properties
Globularity: 0.068685	Sterimol/B1: 2.12347	Sterimol/B2: 3.0422	Sterimol/B3: 4.26961
Sterimol/B4: 10.0272	Sterimol/L: 16.1529

Surface and Volume Properties
Accessible surface: 620.276	Positive charged surface: 408.625	Negative charged surface: 211.651	Volume: 333.375
Hydrophobic surface: 430.951	Hydrophilic surface: 189.325

Pharmacophoric Properties
Hydrogen bond donors: 2	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.