MMsINC Database Search


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MMsINC code: MMs01589464

Type: Neutral
Formula: C₁₆H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(NC(C)c1ccc(F)cc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H17FN2O3S/c1-11(13-3-5-14(17)6-4-13)19-23(21,22)16-9-7-15(8-10-16)18-12(2)20/h3-11,19H,1-2H3,(H,18,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2821 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -3.8224	SlogP: 2.9191	Reactive groups: 0

Topological Properties
Globularity: 0.0688366	Sterimol/B1: 2.48478	Sterimol/B2: 2.81587	Sterimol/B3: 5.47453
Sterimol/B4: 5.6176	Sterimol/L: 18.2671

Surface and Volume Properties
Accessible surface: 557.204	Positive charged surface: 281.665	Negative charged surface: 275.539	Volume: 294.5
Hydrophobic surface: 413.899	Hydrophilic surface: 143.305

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.