MMsINC Database Search


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MMsINC code: MMs02602577

Type: Neutral
Formula: C₁₆H₁₃FN₂O₃S

SMILES:

S(=O)(=O)(Cc1ccccc1C#N)CC(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C16H13FN2O3S/c17-14-5-7-15(8-6-14)19-16(20)11-23(21,22)10-13-4-2-1-3-12(13)9-18/h1-8H,10-11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5689 kcal/mol

Physical Properties
Molecular Weight: 332.355 g/mol	logS: -4.11195	SlogP: 2.51728	Reactive groups: 0

Topological Properties
Globularity: 0.0585811	Sterimol/B1: 2.72622	Sterimol/B2: 3.01573	Sterimol/B3: 4.39205
Sterimol/B4: 6.09238	Sterimol/L: 17.5438

Surface and Volume Properties
Accessible surface: 552.757	Positive charged surface: 276.155	Negative charged surface: 276.602	Volume: 287.75
Hydrophobic surface: 408.138	Hydrophilic surface: 144.619

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.