MMsINC Database Search


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MMsINC code: MMs00216884

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCOCC1)c1ccc(cc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C20H24N2O5S/c1-16-3-5-17(6-4-16)22(15-20(23)21-11-13-27-14-12-21)28(24,25)19-9-7-18(26-2)8-10-19/h3-10H,11-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.427 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -4.00466	SlogP: 2.05772	Reactive groups: 0

Topological Properties
Globularity: 0.110857	Sterimol/B1: 2.0018	Sterimol/B2: 3.07919	Sterimol/B3: 5.1111
Sterimol/B4: 11.5808	Sterimol/L: 16.7898

Surface and Volume Properties
Accessible surface: 664.03	Positive charged surface: 459.333	Negative charged surface: 204.697	Volume: 371.75
Hydrophobic surface: 574.706	Hydrophilic surface: 89.324

Pharmacophoric Properties
Hydrogen bond donors: 0	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.