MMsINC Database Search


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MMsINC code: MMs00416547

Type: Neutral
Formula: C₁₉H₁₉F₂NO₃S

SMILES:

S(=O)(=O)(N1C2CC(O)(CC1CC2)c1ccccc1F)c1ccccc1F

InChI:

InChI=1/C19H19F2NO3S/c20-16-6-2-1-5-15(16)19(23)11-13-9-10-14(12-19)22(13)26(24,25)18-8-4-3-7-17(18)21/h1-8,13-14,23H,9-12H2/t13-,14+,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7433 kcal/mol

Physical Properties
Molecular Weight: 379.427 g/mol	logS: -4.55852	SlogP: 3.4796	Reactive groups: 0

Topological Properties
Globularity: 0.0926954	Sterimol/B1: 3.57666	Sterimol/B2: 3.701	Sterimol/B3: 3.70787
Sterimol/B4: 4.73161	Sterimol/L: 17.0351

Surface and Volume Properties
Accessible surface: 550.25	Positive charged surface: 292.046	Negative charged surface: 258.203	Volume: 321.875
Hydrophobic surface: 482.215	Hydrophilic surface: 68.035

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.