MMsINC Database Search


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MMsINC code: MMs00184933

Type: Neutral
Formula: C₂₂H₁₉FN₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1)C(=O)C)c1ccc(F)cc1)c1ccccc1

InChI:

InChI=1/C22H19FN2O4S/c1-16(26)17-6-5-7-19(14-17)24-22(27)15-25(20-12-10-18(23)11-13-20)30(28,29)21-8-3-2-4-9-21/h2-14H,15H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.948 kcal/mol

Physical Properties
Molecular Weight: 426.468 g/mol	logS: -5.72598	SlogP: 3.8623	Reactive groups: 0

Topological Properties
Globularity: 0.188552	Sterimol/B1: 3.33983	Sterimol/B2: 4.91192	Sterimol/B3: 6.44795
Sterimol/B4: 6.54816	Sterimol/L: 14.5985

Surface and Volume Properties
Accessible surface: 624.748	Positive charged surface: 321.241	Negative charged surface: 303.507	Volume: 378.875
Hydrophobic surface: 516.926	Hydrophilic surface: 107.822

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.