MMsINC Database Search


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MMsINC code: MMs01254850

Type: Neutral
Formula: C₁₆H₁₆F₃NO₂S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(F)(F)F)c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H16F3NO2S/c17-16(18,19)14-6-3-9-20(11-14)23(21,22)15-8-7-12-4-1-2-5-13(12)10-15/h1-2,4-5,7-8,10,14H,3,6,9,11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0841 kcal/mol

Physical Properties
Molecular Weight: 343.369 g/mol	logS: -4.88802	SlogP: 4.2227	Reactive groups: 0

Topological Properties
Globularity: 0.171189	Sterimol/B1: 2.99761	Sterimol/B2: 4.12558	Sterimol/B3: 5.30784
Sterimol/B4: 5.7028	Sterimol/L: 13.258

Surface and Volume Properties
Accessible surface: 514.256	Positive charged surface: 239.295	Negative charged surface: 264.985	Volume: 285.875
Hydrophobic surface: 363.44	Hydrophilic surface: 150.816

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

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.