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MMsINC code: MMs00999345

Type: Neutral
Formula: C₁₉H₂₀N₂O₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2cc(ccc2)C(O)=O)c(cc1)C

InChI:

InChI=1/C19H20N2O6S/c1-13-5-6-16(28(25,26)21-7-9-27-10-8-21)12-17(13)18(22)20-15-4-2-3-14(11-15)19(23)24/h2-6,11-12H,7-10H2,1H3,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.256 kcal/mol

Physical Properties
Molecular Weight: 404.443 g/mol	logS: -4.00323	SlogP: 1.96642	Reactive groups: 0

Topological Properties
Globularity: 0.0610808	Sterimol/B1: 2.34677	Sterimol/B2: 3.55454	Sterimol/B3: 4.11251
Sterimol/B4: 8.82505	Sterimol/L: 18.1102

Surface and Volume Properties
Accessible surface: 638.852	Positive charged surface: 396.666	Negative charged surface: 242.186	Volume: 351.625
Hydrophobic surface: 448.89	Hydrophilic surface: 189.962

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

MMs00999346
CHEMDIV-ZINC06720182