MMsINC Database Search


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MMsINC code: MMs00213000

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)Nc1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7255 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.1943	SlogP: 2.57664	Reactive groups: 0

Topological Properties
Globularity: 0.0387063	Sterimol/B1: 2.99748	Sterimol/B2: 3.24389	Sterimol/B3: 4.85224
Sterimol/B4: 5.19985	Sterimol/L: 19.0555

Surface and Volume Properties
Accessible surface: 629.422	Positive charged surface: 392.865	Negative charged surface: 236.557	Volume: 345.875
Hydrophobic surface: 529.614	Hydrophilic surface: 99.808

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.