MMsINC Database Search


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MMsINC code: MMs01140371

Type: Neutral
Formula: C₁₆H₂₀F₃NOS

SMILES:

S1CCN(C(=O)CCCCC)C1c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H20F3NOS/c1-2-3-4-8-14(21)20-9-10-22-15(20)12-6-5-7-13(11-12)16(17,18)19/h5-7,11,15H,2-4,8-10H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.755 kcal/mol

Physical Properties
Molecular Weight: 331.402 g/mol	logS: -5.25781	SlogP: 5.2667	Reactive groups: 0

Topological Properties
Globularity: 0.0828603	Sterimol/B1: 3.38898	Sterimol/B2: 3.5902	Sterimol/B3: 4.19672
Sterimol/B4: 7.52113	Sterimol/L: 16.3178

Surface and Volume Properties
Accessible surface: 566.387	Positive charged surface: 327.064	Negative charged surface: 239.322	Volume: 300.75
Hydrophobic surface: 377.947	Hydrophilic surface: 188.44

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.