MMsINC Database Search


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MMsINC code: MMs01235723

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C20H24N2O4S/c1-3-16-6-4-5-7-18(16)21-20(23)17-9-8-15(2)19(14-17)27(24,25)22-10-12-26-13-11-22/h4-9,14H,3,10-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.646 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.39607	SlogP: 2.83059	Reactive groups: 0

Topological Properties
Globularity: 0.0583424	Sterimol/B1: 2.59028	Sterimol/B2: 3.29127	Sterimol/B3: 4.78573
Sterimol/B4: 7.13744	Sterimol/L: 17.8352

Surface and Volume Properties
Accessible surface: 626.412	Positive charged surface: 387.522	Negative charged surface: 238.891	Volume: 359.25
Hydrophobic surface: 513.723	Hydrophilic surface: 112.689

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.