MMsINC Database Search


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MMsINC code: MMs01610844

Type: Neutral
Formula: C₁₉H₂₁FN₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1ccccc1OC)c1ccccc1F

InChI:

InChI=1/C19H21FN2O5S/c1-26-16-7-3-4-8-17(16)27-14-19(23)21-10-12-22(13-11-21)28(24,25)18-9-5-2-6-15(18)20/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3795 kcal/mol

Physical Properties
Molecular Weight: 408.45 g/mol	logS: -3.70394	SlogP: 1.7462	Reactive groups: 0

Topological Properties
Globularity: 0.0726163	Sterimol/B1: 2.90803	Sterimol/B2: 3.09383	Sterimol/B3: 5.50589
Sterimol/B4: 6.72877	Sterimol/L: 18.3073

Surface and Volume Properties
Accessible surface: 655.133	Positive charged surface: 413.601	Negative charged surface: 241.533	Volume: 357.625
Hydrophobic surface: 551.226	Hydrophilic surface: 103.907

Pharmacophoric Properties
Hydrogen bond donors: 0	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.