MMsINC Database Search


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MMsINC code: MMs01507371

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C19H22N2O4S/c1-2-15-6-3-4-9-18(15)20-19(22)16-7-5-8-17(14-16)26(23,24)21-10-12-25-13-11-21/h3-9,14H,2,10-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7267 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.2356	SlogP: 2.52217	Reactive groups: 0

Topological Properties
Globularity: 0.0618414	Sterimol/B1: 3.1494	Sterimol/B2: 3.24518	Sterimol/B3: 4.56512
Sterimol/B4: 7.20504	Sterimol/L: 16.878

Surface and Volume Properties
Accessible surface: 618.199	Positive charged surface: 385.31	Negative charged surface: 232.889	Volume: 346
Hydrophobic surface: 502.253	Hydrophilic surface: 115.946

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.