MMsINC Database Search


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MMsINC code: MMs00181196

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OCC)=O)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C20H24N2O5S/c1-5-27-20(24)17-8-6-7-9-18(17)21-19(23)13-22(28(4,25)26)16-11-10-14(2)15(3)12-16/h6-12H,5,13H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.765 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -4.95165	SlogP: 2.88484	Reactive groups: 0

Topological Properties
Globularity: 0.132782	Sterimol/B1: 2.42713	Sterimol/B2: 4.35489	Sterimol/B3: 4.76815
Sterimol/B4: 9.30131	Sterimol/L: 16.0908

Surface and Volume Properties
Accessible surface: 672.532	Positive charged surface: 400.289	Negative charged surface: 272.242	Volume: 375.625
Hydrophobic surface: 535.179	Hydrophilic surface: 137.353

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.