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MMsINC code: MMs01990736

Type: Neutral
Formula: C₂₀H₂₂N₂O₇S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccccc1C(O)=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H22N2O7S/c1-28-17-8-7-14(13-18(17)29-2)30(26,27)22-11-9-21(10-12-22)19(23)15-5-3-4-6-16(15)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)=114.416 kcal/mol

Physical Properties
Molecular Weight: 434.469 g/mol	logS: -3.35192	SlogP: 1.5487	Reactive groups: 0

Topological Properties
Globularity: 0.135005	Sterimol/B1: 2.03571	Sterimol/B2: 5.16987	Sterimol/B3: 5.3192
Sterimol/B4: 7.86994	Sterimol/L: 16.9566

Surface and Volume Properties
Accessible surface: 666.499	Positive charged surface: 453.067	Negative charged surface: 213.432	Volume: 378.125
Hydrophobic surface: 494.083	Hydrophilic surface: 172.416

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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

MMs01990737
IFLAB-ZINC02457638