MMsINC Database Search


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MMsINC code: MMs01147635

Type: Neutral
Formula: C₁₉H₁₈F₃NOS

SMILES:

S1CCN(C(=O)CCc2ccccc2)C1c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C19H18F3NOS/c20-19(21,22)16-8-4-7-15(13-16)18-23(11-12-25-18)17(24)10-9-14-5-2-1-3-6-14/h1-8,13,18H,9-12H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6321 kcal/mol

Physical Properties
Molecular Weight: 365.419 g/mol	logS: -5.21431	SlogP: 5.31917	Reactive groups: 0

Topological Properties
Globularity: 0.0921404	Sterimol/B1: 3.30762	Sterimol/B2: 3.74786	Sterimol/B3: 4.00564
Sterimol/B4: 6.84713	Sterimol/L: 17.2223

Surface and Volume Properties
Accessible surface: 599.388	Positive charged surface: 298.962	Negative charged surface: 300.427	Volume: 326.375
Hydrophobic surface: 434.216	Hydrophilic surface: 165.172

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.