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MMsINC code: MMs03373779

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S

SMILES:

S(=O)(CC(NC(=O)C)C(O)=O)CC(=O)N(C(C)C)c1ccccc1

InChI:

InChI=1/C16H22N2O5S/c1-11(2)18(13-7-5-4-6-8-13)15(20)10-24(23)9-14(16(21)22)17-12(3)19/h4-8,11,14H,9-10H2,1-3H3,(H,17,19)(H,21,22)/t14-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.22 kcal/mol

Physical Properties
Molecular Weight: 354.427 g/mol	logS: -2.57182	SlogP: 0.766	Reactive groups: 0

Topological Properties
Globularity: 0.0505355	Sterimol/B1: 2.57273	Sterimol/B2: 2.75877	Sterimol/B3: 4.6741
Sterimol/B4: 7.57852	Sterimol/L: 16.4292

Surface and Volume Properties
Accessible surface: 607.632	Positive charged surface: 358.537	Negative charged surface: 249.095	Volume: 321.75
Hydrophobic surface: 390.389	Hydrophilic surface: 217.243

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03373780
PUBCHEM-ZINC05760328