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MMsINC code: MMs00343016

Type: Neutral
Formula: C₁₆H₁₆N₂O₆S₂

SMILES:

s1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H16N2O6S2/c19-15(17-12-3-1-11(2-4-12)16(20)21)14-9-13(10-25-14)26(22,23)18-5-7-24-8-6-18/h1-4,9-10H,5-8H2,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4639 kcal/mol

Physical Properties
Molecular Weight: 396.444 g/mol	logS: -3.33598	SlogP: 1.7195	Reactive groups: 0

Topological Properties
Globularity: 0.0246621	Sterimol/B1: 3.0369	Sterimol/B2: 3.26604	Sterimol/B3: 4.45188
Sterimol/B4: 6.166	Sterimol/L: 19.687

Surface and Volume Properties
Accessible surface: 603.284	Positive charged surface: 338.694	Negative charged surface: 264.59	Volume: 324.75
Hydrophobic surface: 400.45	Hydrophilic surface: 202.834

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00343017
ASINEX-ZINC04492445