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MMsINC code: MMs00074767

Type: Neutral
Formula: C₁₆H₁₂F₂N₂O₂S

SMILES:

S1c2c(NC(=O)C1CC(=O)Nc1ccc(F)cc1F)cccc2

InChI:

InChI=1/C16H12F2N2O2S/c17-9-5-6-11(10(18)7-9)19-15(21)8-14-16(22)20-12-3-1-2-4-13(12)23-14/h1-7,14H,8H2,(H,19,21)(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2268 kcal/mol

Physical Properties
Molecular Weight: 334.346 g/mol	logS: -5.22552	SlogP: 3.4064	Reactive groups: 0

Topological Properties
Globularity: 0.0820738	Sterimol/B1: 2.81408	Sterimol/B2: 3.44586	Sterimol/B3: 4.97253
Sterimol/B4: 6.76511	Sterimol/L: 15.4943

Surface and Volume Properties
Accessible surface: 532.351	Positive charged surface: 259.448	Negative charged surface: 272.903	Volume: 278.875
Hydrophobic surface: 406.401	Hydrophilic surface: 125.95

Pharmacophoric Properties
Hydrogen bond donors: 2	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.