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MMsINC code: MMs02865272

Type: Ionized
Formula: C₁₆H₂₁N₂O₆S-

SMILES:

S(=O)(=O)(NC(CCC(=O)N1CCOCC1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C16H22N2O6S/c1-12-2-4-13(5-3-12)25(22,23)17-14(16(20)21)6-7-15(19)18-8-10-24-11-9-18/h2-5,14,17H,6-11H2,1H3,(H,20,21)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8374 kcal/mol

Physical Properties
Molecular Weight: 369.418 g/mol	logS: -2.39482	SlogP: -0.96918	Reactive groups: 0

Topological Properties
Globularity: 0.0675375	Sterimol/B1: 2.85824	Sterimol/B2: 3.57441	Sterimol/B3: 5.68731
Sterimol/B4: 6.08103	Sterimol/L: 17.9166

Surface and Volume Properties
Accessible surface: 598.191	Positive charged surface: 370.388	Negative charged surface: 227.803	Volume: 326
Hydrophobic surface: 418.298	Hydrophilic surface: 179.893

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs02865271
PUBCHEM-ZINC02047126