MMsINC Database Search


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MMsINC code: MMs00215737

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)Nc1c(cccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.964 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -3.88085	SlogP: 2.57664	Reactive groups: 0

Topological Properties
Globularity: 0.0588978	Sterimol/B1: 2.1569	Sterimol/B2: 3.35249	Sterimol/B3: 4.25732
Sterimol/B4: 7.03104	Sterimol/L: 18.1152

Surface and Volume Properties
Accessible surface: 616.656	Positive charged surface: 383.405	Negative charged surface: 233.251	Volume: 345.625
Hydrophobic surface: 522.451	Hydrophilic surface: 94.205

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.