MMsINC Database Search


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MMsINC code: MMs00215738

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)Nc1ccccc1CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.139 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.2356	SlogP: 2.52217	Reactive groups: 0

Topological Properties
Globularity: 0.0444655	Sterimol/B1: 2.43422	Sterimol/B2: 3.06652	Sterimol/B3: 4.47291
Sterimol/B4: 7.16816	Sterimol/L: 18.1088

Surface and Volume Properties
Accessible surface: 620.53	Positive charged surface: 384.782	Negative charged surface: 235.748	Volume: 344.875
Hydrophobic surface: 503.998	Hydrophilic surface: 116.532

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.