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MMsINC code: MMs00413808

Type: Neutral
Formula: C₁₈H₁₈N₂O₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C18H18N2O6S/c21-17(19-16-7-2-1-6-15(16)18(22)23)13-4-3-5-14(12-13)27(24,25)20-8-10-26-11-9-20/h1-7,12H,8-11H2,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9578 kcal/mol

Physical Properties
Molecular Weight: 390.416 g/mol	logS: -3.52931	SlogP: 1.658	Reactive groups: 0

Topological Properties
Globularity: 0.029348	Sterimol/B1: 2.99461	Sterimol/B2: 3.05682	Sterimol/B3: 4.392
Sterimol/B4: 7.57893	Sterimol/L: 17.3655

Surface and Volume Properties
Accessible surface: 609.602	Positive charged surface: 375.225	Negative charged surface: 234.377	Volume: 333.5
Hydrophobic surface: 427.763	Hydrophilic surface: 181.839

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

MMs00413809
ASINEX-ZINC04964301