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MMsINC code: MMs00435763

Type: Neutral
Formula: C₁₈H₂₀N₂O₆S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.135 kcal/mol

Physical Properties
Molecular Weight: 392.432 g/mol	logS: -3.64186	SlogP: 2.1882	Reactive groups: 0

Topological Properties
Globularity: 0.14991	Sterimol/B1: 2.52381	Sterimol/B2: 2.56653	Sterimol/B3: 5.99968
Sterimol/B4: 8.64058	Sterimol/L: 14.2333

Surface and Volume Properties
Accessible surface: 599.854	Positive charged surface: 349.219	Negative charged surface: 250.635	Volume: 346.625
Hydrophobic surface: 420.73	Hydrophilic surface: 179.124

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

MMs00435764
ASINEX-ZINC05014538