MMsINC Database Search


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MMsINC code: MMs01123654

Type: Neutral
Formula: C₁₆H₁₈F₃NOS

SMILES:

S1CCN(C(=O)C2CCCC2)C1c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C16H18F3NOS/c17-16(18,19)13-7-5-12(6-8-13)15-20(9-10-22-15)14(21)11-3-1-2-4-11/h5-8,11,15H,1-4,9-10H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1658 kcal/mol

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

Topological Properties
Globularity: 0.149896	Sterimol/B1: 2.60015	Sterimol/B2: 4.51109	Sterimol/B3: 4.79834
Sterimol/B4: 5.60209	Sterimol/L: 13.7562

Surface and Volume Properties
Accessible surface: 524.484	Positive charged surface: 287.46	Negative charged surface: 237.024	Volume: 289.125
Hydrophobic surface: 359.793	Hydrophilic surface: 164.691

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.