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MMsINC code: MMs00435764

Type: Ionized
Formula: C₁₈H₁₉N₂O₆S-

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)[O-])c1ccccc1OCC)C

InChI:

InChI=1/C18H20N2O6S/c1-3-26-16-11-7-6-10-15(16)20(27(2,24)25)12-17(21)19-14-9-5-4-8-13(14)18(22)23/h4-11H,3,12H2,1-2H3,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.429 kcal/mol

Physical Properties
Molecular Weight: 391.424 g/mol	logS: -3.90231	SlogP: 0.8535	Reactive groups: 0

Topological Properties
Globularity: 0.315402	Sterimol/B1: 2.22941	Sterimol/B2: 3.93576	Sterimol/B3: 6.33496
Sterimol/B4: 9.08171	Sterimol/L: 14.1011

Surface and Volume Properties
Accessible surface: 585.502	Positive charged surface: 311.775	Negative charged surface: 273.727	Volume: 345
Hydrophobic surface: 413.64	Hydrophilic surface: 171.862

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:

MMs00435763
ASINEX-ZINC05014538