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MMsINC code: MMs01990873

Type: Neutral
Formula: C₂₀H₂₂N₂O₆S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccccc1C(O)=O)c1ccc(OC)cc1C

InChI:

InChI=1/C20H22N2O6S/c1-14-13-15(28-2)7-8-18(14)29(26,27)22-11-9-21(10-12-22)19(23)16-5-3-4-6-17(16)20(24)25/h3-8,13H,9-12H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.16 kcal/mol

Physical Properties
Molecular Weight: 418.47 g/mol	logS: -3.46201	SlogP: 1.84852	Reactive groups: 0

Topological Properties
Globularity: 0.112504	Sterimol/B1: 2.22169	Sterimol/B2: 4.53138	Sterimol/B3: 5.61897
Sterimol/B4: 6.34214	Sterimol/L: 18.0395

Surface and Volume Properties
Accessible surface: 637.126	Positive charged surface: 400.076	Negative charged surface: 237.05	Volume: 367.375
Hydrophobic surface: 477.21	Hydrophilic surface: 159.916

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01990874
IFLAB-ZINC02457827