MMsINC Database Search


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MMsINC code: MMs01993691

Type: Neutral
Formula: C₂₂H₁₆F₂N₂O₂S₂

SMILES:

S(=O)(=O)(\C(=C(\SCc1ccccc1F)/Nc1ccccc1F)\C#N)c1ccccc1

InChI:

InChI=1/C22H16F2N2O2S2/c23-18-11-5-4-8-16(18)15-29-22(26-20-13-7-6-12-19(20)24)21(14-25)30(27,28)17-9-2-1-3-10-17/h1-13,26H,15H2/b22-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.882 kcal/mol

Physical Properties
Molecular Weight: 442.51 g/mol	logS: -7.53636	SlogP: 5.74308	Reactive groups: 0

Topological Properties
Globularity: 0.116291	Sterimol/B1: 3.71114	Sterimol/B2: 4.88514	Sterimol/B3: 5.26101
Sterimol/B4: 8.6003	Sterimol/L: 15.1085

Surface and Volume Properties
Accessible surface: 666.581	Positive charged surface: 301.191	Negative charged surface: 365.39	Volume: 383.25
Hydrophobic surface: 542.558	Hydrophilic surface: 124.023

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: 1

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Ions/Tautomers related molecules: no related molecules available.