MMsINC Database Search


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MMsINC code: MMs00341698

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(OCC(=O)NCc2ccc(cc2)C)cc1

InChI:

InChI=1/C20H24N2O5S/c1-16-2-4-17(5-3-16)14-21-20(23)15-27-18-6-8-19(9-7-18)28(24,25)22-10-12-26-13-11-22/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)=81.5255 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -4.05469	SlogP: 1.97752	Reactive groups: 0

Topological Properties
Globularity: 0.0324708	Sterimol/B1: 2.90053	Sterimol/B2: 3.96579	Sterimol/B3: 4.13854
Sterimol/B4: 7.06439	Sterimol/L: 21.7944

Surface and Volume Properties
Accessible surface: 701.551	Positive charged surface: 449.61	Negative charged surface: 251.941	Volume: 372.375
Hydrophobic surface: 568.453	Hydrophilic surface: 133.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.