MMsINC Database Search


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MMsINC code: MMs03172842

Type: Neutral
Formula: C₁₇H₂₂F₃NOS

SMILES:

S1CCN(C(=O)CCCCCC)C1c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C17H22F3NOS/c1-2-3-4-5-6-15(22)21-11-12-23-16(21)13-7-9-14(10-8-13)17(18,19)20/h7-10,16H,2-6,11-12H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6329 kcal/mol

Physical Properties
Molecular Weight: 345.429 g/mol	logS: -5.77303	SlogP: 5.6568	Reactive groups: 0

Topological Properties
Globularity: 0.0672997	Sterimol/B1: 3.59513	Sterimol/B2: 3.69616	Sterimol/B3: 4.0063
Sterimol/B4: 7.7334	Sterimol/L: 16.9256

Surface and Volume Properties
Accessible surface: 598.37	Positive charged surface: 355.083	Negative charged surface: 243.287	Volume: 317.875
Hydrophobic surface: 410.045	Hydrophilic surface: 188.325

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.