MMsINC Database Search


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MMsINC code: MMs01230652

Type: Neutral
Formula: C₁₆H₁₄F₃NOS

SMILES:

S(C(C(=O)Nc1cc(ccc1)C(F)(F)F)C)c1ccccc1

InChI:

InChI=1/C16H14F3NOS/c1-11(22-14-8-3-2-4-9-14)15(21)20-13-7-5-6-12(10-13)16(17,18)19/h2-11H,1H3,(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9868 kcal/mol

Physical Properties
Molecular Weight: 325.354 g/mol	logS: -5.78647	SlogP: 5.1362	Reactive groups: 0

Topological Properties
Globularity: 0.0774393	Sterimol/B1: 2.14507	Sterimol/B2: 2.95449	Sterimol/B3: 3.86821
Sterimol/B4: 8.38417	Sterimol/L: 14.8415

Surface and Volume Properties
Accessible surface: 530.49	Positive charged surface: 234.7	Negative charged surface: 295.79	Volume: 280.875
Hydrophobic surface: 347.572	Hydrophilic surface: 182.918

Pharmacophoric Properties
Hydrogen bond donors: 1	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.