MMsINC Database Search


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MMsINC code: MMs01462190

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1cc(ccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6849 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.54905	SlogP: 2.52217	Reactive groups: 0

Topological Properties
Globularity: 0.029592	Sterimol/B1: 2.36032	Sterimol/B2: 4.94702	Sterimol/B3: 5.06689
Sterimol/B4: 5.456	Sterimol/L: 19.2945

Surface and Volume Properties
Accessible surface: 633.349	Positive charged surface: 403.962	Negative charged surface: 229.387	Volume: 345.375
Hydrophobic surface: 505.295	Hydrophilic surface: 128.054

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.