MMsINC Database Search


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MMsINC code: MMs00164600

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)Nc1cc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5367 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.50775	SlogP: 2.57664	Reactive groups: 0

Topological Properties
Globularity: 0.0339095	Sterimol/B1: 2.19511	Sterimol/B2: 3.10209	Sterimol/B3: 4.89357
Sterimol/B4: 7.12581	Sterimol/L: 18.1399

Surface and Volume Properties
Accessible surface: 629.259	Positive charged surface: 397.548	Negative charged surface: 231.711	Volume: 347.875
Hydrophobic surface: 524.687	Hydrophilic surface: 104.572

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.