MMsINC Database Search


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MMsINC code: MMs00534613

Type: Neutral
Formula: C₂₂H₁₉F₂NO₂S

SMILES:

S(Cc1ccc(F)cc1)c1ccccc1C(=O)NCCOc1ccccc1F

InChI:

InChI=1/C22H19F2NO2S/c23-17-11-9-16(10-12-17)15-28-21-8-4-1-5-18(21)22(26)25-13-14-27-20-7-3-2-6-19(20)24/h1-12H,13-15H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.784 kcal/mol

Physical Properties
Molecular Weight: 399.461 g/mol	logS: -6.75499	SlogP: 5.3323	Reactive groups: 0

Topological Properties
Globularity: 0.0469082	Sterimol/B1: 2.64966	Sterimol/B2: 3.03161	Sterimol/B3: 4.47088
Sterimol/B4: 8.4198	Sterimol/L: 20.6738

Surface and Volume Properties
Accessible surface: 688.741	Positive charged surface: 374.207	Negative charged surface: 314.534	Volume: 367.5
Hydrophobic surface: 632.873	Hydrophilic surface: 55.868

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.