MMsINC Database Search


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MMsINC code: MMs00213011

Type: Neutral
Formula: C₁₉H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C19H20N2O5S/c1-14(22)15-2-6-17(7-3-15)20-19(23)16-4-8-18(9-5-16)27(24,25)21-10-12-26-13-11-21/h2-9H,10-13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.64 kcal/mol

Physical Properties
Molecular Weight: 388.444 g/mol	logS: -3.87218	SlogP: 2.1624	Reactive groups: 0

Topological Properties
Globularity: 0.030929	Sterimol/B1: 3.09198	Sterimol/B2: 3.37141	Sterimol/B3: 4.91486
Sterimol/B4: 5.20819	Sterimol/L: 20.1955

Surface and Volume Properties
Accessible surface: 628.442	Positive charged surface: 377.517	Negative charged surface: 250.925	Volume: 343.875
Hydrophobic surface: 482.51	Hydrophilic surface: 145.932

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.