MMsINC Database Search


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MMsINC code: MMs01384658

Type: Neutral
Formula: C₁₆H₁₆F₃NOS

SMILES:

s1c(CC)c(cc1C(=O)NCc1cc(ccc1)C(F)(F)F)C

InChI:

InChI=1/C16H16F3NOS/c1-3-13-10(2)7-14(22-13)15(21)20-9-11-5-4-6-12(8-11)16(17,18)19/h4-8H,3,9H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9236 kcal/mol

Physical Properties
Molecular Weight: 327.37 g/mol	logS: -4.83776	SlogP: 5.14559	Reactive groups: 0

Topological Properties
Globularity: 0.083459	Sterimol/B1: 2.32573	Sterimol/B2: 3.47277	Sterimol/B3: 4.97217
Sterimol/B4: 6.89853	Sterimol/L: 15.5495

Surface and Volume Properties
Accessible surface: 561.609	Positive charged surface: 271.846	Negative charged surface: 289.763	Volume: 286.875
Hydrophobic surface: 384.637	Hydrophilic surface: 176.972

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.