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MMsINC code: MMs00582952

Type: Ionized
Formula: C₁₉H₁₉N₂O₆S-

SMILES:

S(=O)(=O)(NCCOc1cc(ccc1)C(=O)[O-])c1ccc(N2CCCC2=O)cc1

InChI:

InChI=1/C19H20N2O6S/c22-18-5-2-11-21(18)15-6-8-17(9-7-15)28(25,26)20-10-12-27-16-4-1-3-14(13-16)19(23)24/h1,3-4,6-9,13,20H,2,5,10-12H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3873 kcal/mol

Physical Properties
Molecular Weight: 403.435 g/mol	logS: -3.62606	SlogP: 0.5342	Reactive groups: 0

Topological Properties
Globularity: 0.0580765	Sterimol/B1: 2.36819	Sterimol/B2: 5.2351	Sterimol/B3: 5.77992
Sterimol/B4: 6.96252	Sterimol/L: 17.4196

Surface and Volume Properties
Accessible surface: 662.472	Positive charged surface: 365.353	Negative charged surface: 297.119	Volume: 354.75
Hydrophobic surface: 449.029	Hydrophilic surface: 213.443

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

MMs00582951
CHEMBLOCK-ZINC06668695