MMsINC Database Search


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MMsINC code: MMs00440651

Type: Neutral
Formula: C₂₀H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(OCC(=O)NCc2ccccc2OC)cc1

InChI:

InChI=1/C20H24N2O6S/c1-26-19-5-3-2-4-16(19)14-21-20(23)15-28-17-6-8-18(9-7-17)29(24,25)22-10-12-27-13-11-22/h2-9H,10-15H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1768 kcal/mol

Physical Properties
Molecular Weight: 420.486 g/mol	logS: -3.63115	SlogP: 1.6777	Reactive groups: 0

Topological Properties
Globularity: 0.0454375	Sterimol/B1: 2.05563	Sterimol/B2: 2.25363	Sterimol/B3: 5.79108
Sterimol/B4: 7.28222	Sterimol/L: 20.4693

Surface and Volume Properties
Accessible surface: 708.177	Positive charged surface: 485.976	Negative charged surface: 222.201	Volume: 379
Hydrophobic surface: 576.264	Hydrophilic surface: 131.913

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.