MMsINC Database Search


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MMsINC code: MMs01994569

Type: Neutral
Formula: C₂₀H₁₉FN₂O₂S

SMILES:

S(=O)(=O)(c1cnc2c(cc(F)cc2)c1N1CCCCC1)c1ccccc1

InChI:

InChI=1/C20H19FN2O2S/c21-15-9-10-18-17(13-15)20(23-11-5-2-6-12-23)19(14-22-18)26(24,25)16-7-3-1-4-8-16/h1,3-4,7-10,13-14H,2,5-6,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.287 kcal/mol

Physical Properties
Molecular Weight: 370.448 g/mol	logS: -4.91451	SlogP: 4.197	Reactive groups: 0

Topological Properties
Globularity: 0.221147	Sterimol/B1: 2.28413	Sterimol/B2: 4.49929	Sterimol/B3: 5.95134
Sterimol/B4: 6.61926	Sterimol/L: 13.5891

Surface and Volume Properties
Accessible surface: 535.83	Positive charged surface: 302.12	Negative charged surface: 230.512	Volume: 331.125
Hydrophobic surface: 455.922	Hydrophilic surface: 79.908

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.