MMsINC Database Search


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MMsINC code: MMs01151038

Type: Neutral
Formula: C₁₆H₁₈F₃NOS

SMILES:

S1CCN(C(=O)C2CCCC2)C1c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H18F3NOS/c17-16(18,19)13-7-3-6-12(10-13)15-20(8-9-22-15)14(21)11-4-1-2-5-11/h3,6-7,10-11,15H,1-2,4-5,8-9H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2176 kcal/mol

Physical Properties
Molecular Weight: 329.386 g/mol	logS: -4.84232	SlogP: 4.8766	Reactive groups: 0

Topological Properties
Globularity: 0.118679	Sterimol/B1: 2.43737	Sterimol/B2: 3.31853	Sterimol/B3: 5.52807
Sterimol/B4: 6.78992	Sterimol/L: 14.6631

Surface and Volume Properties
Accessible surface: 531.646	Positive charged surface: 292.156	Negative charged surface: 239.489	Volume: 290.625
Hydrophobic surface: 370.75	Hydrophilic surface: 160.896

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.