MMsINC Database Search


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MMsINC code: MMs00226830

Type: Neutral
Formula: C₂₀H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OCC)=O)c1cc(ccc1OC)C)C

InChI:

InChI=1/C20H24N2O6S/c1-5-28-20(24)15-8-6-7-9-16(15)21-19(23)13-22(29(4,25)26)17-12-14(2)10-11-18(17)27-3/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)=120.946 kcal/mol

Physical Properties
Molecular Weight: 420.486 g/mol	logS: -4.52811	SlogP: 2.58502	Reactive groups: 0

Topological Properties
Globularity: 0.158132	Sterimol/B1: 2.95121	Sterimol/B2: 4.27208	Sterimol/B3: 5.65102
Sterimol/B4: 8.80706	Sterimol/L: 16.2329

Surface and Volume Properties
Accessible surface: 680.635	Positive charged surface: 437.489	Negative charged surface: 243.146	Volume: 382.625
Hydrophobic surface: 545.014	Hydrophilic surface: 135.621

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.