MMsINC Database Search


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MMsINC code: MMs00173335

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1ccc(OCC(=O)N2CCOCC2)cc1

InChI:

InChI=1/C19H22N2O5S/c22-19(21-10-12-25-13-11-21)15-26-17-6-8-18(9-7-17)27(23,24)20-14-16-4-2-1-3-5-16/h1-9,20H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8757 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -3.3992	SlogP: 1.6691	Reactive groups: 0

Topological Properties
Globularity: 0.061753	Sterimol/B1: 2.097	Sterimol/B2: 3.37664	Sterimol/B3: 5.07583
Sterimol/B4: 7.59461	Sterimol/L: 20.1049

Surface and Volume Properties
Accessible surface: 666.739	Positive charged surface: 413.708	Negative charged surface: 253.031	Volume: 353.5
Hydrophobic surface: 527.782	Hydrophilic surface: 138.957

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.