MMsINC Database Search


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MMsINC code: MMs03180372

Type: Neutral
Formula: C₁₉H₂₂FN₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NC(C)C)c1ccc(F)cc1)C

InChI:

InChI=1/C19H22FN3O4S/c1-13(2)21-19(25)16-6-4-5-7-17(16)22-18(24)12-23(28(3,26)27)15-10-8-14(20)9-11-15/h4-11,13H,12H2,1-3H3,(H,21,25)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.816 kcal/mol

Physical Properties
Molecular Weight: 407.466 g/mol	logS: -4.3904	SlogP: 2.3686	Reactive groups: 0

Topological Properties
Globularity: 0.123311	Sterimol/B1: 3.1964	Sterimol/B2: 3.47692	Sterimol/B3: 6.94779
Sterimol/B4: 7.56826	Sterimol/L: 17.3642

Surface and Volume Properties
Accessible surface: 656.38	Positive charged surface: 364.604	Negative charged surface: 291.776	Volume: 364.375
Hydrophobic surface: 504.896	Hydrophilic surface: 151.484

Pharmacophoric Properties
Hydrogen bond donors: 2	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.