MMsINC Database Search


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MMsINC code: MMs00535631

Type: Neutral
Formula: C₁₉H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CCO)CCO)c1cc(ccc1C)C(=O)Nc1ccccc1C

InChI:

InChI=1/C19H24N2O5S/c1-14-5-3-4-6-17(14)20-19(24)16-8-7-15(2)18(13-16)27(25,26)21(9-11-22)10-12-23/h3-8,13,22-23H,9-12H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9221 kcal/mol

Physical Properties
Molecular Weight: 392.476 g/mol	logS: -3.18429	SlogP: 1.53104	Reactive groups: 0

Topological Properties
Globularity: 0.0735968	Sterimol/B1: 3.31579	Sterimol/B2: 4.95791	Sterimol/B3: 5.07292
Sterimol/B4: 6.56445	Sterimol/L: 16.2937

Surface and Volume Properties
Accessible surface: 618.32	Positive charged surface: 396.942	Negative charged surface: 221.378	Volume: 357.875
Hydrophobic surface: 484.353	Hydrophilic surface: 133.967

Pharmacophoric Properties
Hydrogen bond donors: 3	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.