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MMsINC code: MMs01644408

Type: Neutral
Formula: C₁₆H₁₈N₂O₆S₂

SMILES:

S(=O)(=O)(N(C)C)c1cc(NS(=O)(=O)c2cc(ccc2)C(O)=O)ccc1C

InChI:

InChI=1/C16H18N2O6S2/c1-11-7-8-13(10-15(11)26(23,24)18(2)3)17-25(21,22)14-6-4-5-12(9-14)16(19)20/h4-10,17H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2454 kcal/mol

Physical Properties
Molecular Weight: 398.46 g/mol	logS: -3.09015	SlogP: 1.74432	Reactive groups: 0

Topological Properties
Globularity: 0.165451	Sterimol/B1: 3.35883	Sterimol/B2: 4.00388	Sterimol/B3: 5.39429
Sterimol/B4: 7.08378	Sterimol/L: 14.2516

Surface and Volume Properties
Accessible surface: 587.463	Positive charged surface: 339.237	Negative charged surface: 248.226	Volume: 330.75
Hydrophobic surface: 360.719	Hydrophilic surface: 226.744

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

MMs01644409
ENAMINE-ZINC05885924