MMsINC Database Search


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MMsINC code: MMs00242368

Type: Neutral
Formula: C₁₉H₁₉F₂NO₃S

SMILES:

S(=O)(=O)(N1C2CC(O)(CC1CC2)c1cc(F)ccc1)c1ccccc1F

InChI:

InChI=1/C19H19F2NO3S/c20-14-5-3-4-13(10-14)19(23)11-15-8-9-16(12-19)22(15)26(24,25)18-7-2-1-6-17(18)21/h1-7,10,15-16,23H,8-9,11-12H2/t15-,16+,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=320.017 kcal/mol

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

Topological Properties
Globularity: 0.162496	Sterimol/B1: 2.93511	Sterimol/B2: 3.27373	Sterimol/B3: 5.38124
Sterimol/B4: 5.58204	Sterimol/L: 14.9535

Surface and Volume Properties
Accessible surface: 523.68	Positive charged surface: 274.081	Negative charged surface: 249.599	Volume: 317.375
Hydrophobic surface: 425.768	Hydrophilic surface: 97.912

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.