MMsINC Database Search


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MMsINC code: MMs01547822

Type: Neutral
Formula: C₁₆H₁₃FN₂OS

SMILES:

S(C(C(=O)Nc1cc(ccc1)C#N)C)c1ccc(F)cc1

InChI:

InChI=1/C16H13FN2OS/c1-11(21-15-7-5-13(17)6-8-15)16(20)19-14-4-2-3-12(9-14)10-18/h2-9,11H,1H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5436 kcal/mol

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

Topological Properties
Globularity: 0.186372	Sterimol/B1: 2.06975	Sterimol/B2: 3.72749	Sterimol/B3: 5.66865
Sterimol/B4: 8.81928	Sterimol/L: 13.2686

Surface and Volume Properties
Accessible surface: 526.18	Positive charged surface: 260.367	Negative charged surface: 265.812	Volume: 277.625
Hydrophobic surface: 374.476	Hydrophilic surface: 151.704

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.