MMsINC Database Search


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MMsINC code: MMs01387682

Type: Neutral
Formula: C₁₆H₁₃FN₂OS

SMILES:

S(C(C(=O)Nc1ccccc1C#N)C)c1ccc(F)cc1

InChI:

InChI=1/C16H13FN2OS/c1-11(21-14-8-6-13(17)7-9-14)16(20)19-15-5-3-2-4-12(15)10-18/h2-9,11H,1H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7078 kcal/mol

Physical Properties
Molecular Weight: 300.357 g/mol	logS: -5.37583	SlogP: 3.81668	Reactive groups: 0

Topological Properties
Globularity: 0.120155	Sterimol/B1: 2.25257	Sterimol/B2: 2.75575	Sterimol/B3: 4.4777
Sterimol/B4: 8.00756	Sterimol/L: 13.945

Surface and Volume Properties
Accessible surface: 519.696	Positive charged surface: 249.443	Negative charged surface: 270.253	Volume: 278.75
Hydrophobic surface: 380.293	Hydrophilic surface: 139.403

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.