MMsINC Database Search


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MMsINC code: MMs00201018

Type: Neutral
Formula: C₂₂H₁₈F₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(F)(F)F)c1ccccc1F)c1ccc(cc1)C

InChI:

InChI=1/C22H18F4N2O3S/c1-15-10-12-16(13-11-15)32(30,31)28(20-9-5-3-7-18(20)23)14-21(29)27-19-8-4-2-6-17(19)22(24,25)26/h2-13H,14H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.871 kcal/mol

Physical Properties
Molecular Weight: 466.455 g/mol	logS: -6.94418	SlogP: 5.29842	Reactive groups: 0

Topological Properties
Globularity: 0.100848	Sterimol/B1: 2.79988	Sterimol/B2: 3.85885	Sterimol/B3: 4.95281
Sterimol/B4: 9.26167	Sterimol/L: 17.7517

Surface and Volume Properties
Accessible surface: 674.416	Positive charged surface: 303.103	Negative charged surface: 371.313	Volume: 386.375
Hydrophobic surface: 514.51	Hydrophilic surface: 159.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.