MMsINC Database Search


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MMsINC code: MMs00168329

Type: Neutral
Formula: C₁₉H₂₀N₂O₅S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1975 kcal/mol

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

Topological Properties
Globularity: 0.0292771	Sterimol/B1: 2.5677	Sterimol/B2: 3.01985	Sterimol/B3: 4.43399
Sterimol/B4: 8.61031	Sterimol/L: 17.3729

Surface and Volume Properties
Accessible surface: 633.708	Positive charged surface: 380.965	Negative charged surface: 252.743	Volume: 347.125
Hydrophobic surface: 487.959	Hydrophilic surface: 145.749

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.