MMsINC Database Search


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MMsINC code: MMs00173346

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1ccc(OCC(=O)N2CCCC2)cc1

InChI:

InChI=1/C19H22N2O4S/c22-19(21-12-4-5-13-21)15-25-17-8-10-18(11-9-17)26(23,24)20-14-16-6-2-1-3-7-16/h1-3,6-11,20H,4-5,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.404 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -3.6601	SlogP: 2.4327	Reactive groups: 0

Topological Properties
Globularity: 0.0554232	Sterimol/B1: 2.097	Sterimol/B2: 3.34718	Sterimol/B3: 5.0187
Sterimol/B4: 7.84104	Sterimol/L: 19.2981

Surface and Volume Properties
Accessible surface: 661.414	Positive charged surface: 399.027	Negative charged surface: 262.387	Volume: 346.25
Hydrophobic surface: 532.613	Hydrophilic surface: 128.801

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.