MMsINC Database Search


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MMsINC code: MMs00228620

Type: Tautomer
Formula: C₁₉H₂₀N₂O₄S₂

SMILES:

s1cccc1C1N(CCN2CCOCC2)C(=O)C(O)=C1C(=O)c1sccc1

InChI:

InChI=1/C19H20N2O4S2/c22-17(14-4-2-12-27-14)15-16(13-3-1-11-26-13)21(19(24)18(15)23)6-5-20-7-9-25-10-8-20/h1-4,11-12,16,23H,5-10H2/t16-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5925 kcal/mol

Physical Properties
Molecular Weight: 404.511 g/mol	logS: -3.66531	SlogP: 2.8156	Reactive groups: 1

Topological Properties
Globularity: 0.141603	Sterimol/B1: 2.5608	Sterimol/B2: 3.36812	Sterimol/B3: 6.24115
Sterimol/B4: 8.42618	Sterimol/L: 16.9312

Surface and Volume Properties
Accessible surface: 619.619	Positive charged surface: 372.901	Negative charged surface: 246.718	Volume: 357.875
Hydrophobic surface: 494.666	Hydrophilic surface: 124.953

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00228619
ASINEX-ZINC01084327