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MMsINC code: MMs00582951

Type: Neutral
Formula: C₁₉H₂₀N₂O₆S

SMILES:

S(=O)(=O)(NCCOc1cc(ccc1)C(O)=O)c1ccc(N2CCCC2=O)cc1

InChI:

InChI=1/C19H20N2O6S/c22-18-5-2-11-21(18)15-6-8-17(9-7-15)28(25,26)20-10-12-27-16-4-1-3-14(13-16)19(23)24/h1,3-4,6-9,13,20H,2,5,10-12H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3449 kcal/mol

Physical Properties
Molecular Weight: 404.443 g/mol	logS: -3.36561	SlogP: 1.8689	Reactive groups: 0

Topological Properties
Globularity: 0.0657015	Sterimol/B1: 2.76875	Sterimol/B2: 5.57319	Sterimol/B3: 5.89535
Sterimol/B4: 5.99299	Sterimol/L: 18.5517

Surface and Volume Properties
Accessible surface: 661.967	Positive charged surface: 389.733	Negative charged surface: 272.234	Volume: 353.25
Hydrophobic surface: 445.448	Hydrophilic surface: 216.519

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

MMs00582952
CHEMBLOCK-ZINC06668695