MMsINC Database Search


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MMsINC code: MMs00226842

Type: Neutral
Formula: C₁₉H₂₂N₂O₆S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OCC)=O)c1ccc(OC)cc1)C

InChI:

InChI=1/C19H22N2O6S/c1-4-27-19(23)16-7-5-6-8-17(16)20-18(22)13-21(28(3,24)25)14-9-11-15(26-2)12-10-14/h5-12H,4,13H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.441 kcal/mol

Physical Properties
Molecular Weight: 406.459 g/mol	logS: -4.05419	SlogP: 2.2766	Reactive groups: 0

Topological Properties
Globularity: 0.12852	Sterimol/B1: 2.46249	Sterimol/B2: 4.54495	Sterimol/B3: 4.84133
Sterimol/B4: 8.44164	Sterimol/L: 17.1268

Surface and Volume Properties
Accessible surface: 669.537	Positive charged surface: 415.724	Negative charged surface: 253.813	Volume: 364.875
Hydrophobic surface: 514.983	Hydrophilic surface: 154.554

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.