MMsINC Database Search


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MMsINC code: MMs03088471

Type: Neutral
Formula: C₂₂H₁₈F₃NO₂S

SMILES:

S1CCc2c1c1cc(OC(F)(F)F)ccc1nc2\C=C\c1ccccc1OCC

InChI:

InChI=1/C22H18F3NO2S/c1-2-27-20-6-4-3-5-14(20)7-9-18-16-11-12-29-21(16)17-13-15(28-22(23,24)25)8-10-19(17)26-18/h3-10,13H,2,11-12H2,1H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.922 kcal/mol

Physical Properties
Molecular Weight: 417.451 g/mol	logS: -7.14581	SlogP: 6.77057	Reactive groups: 0

Topological Properties
Globularity: 0.0109355	Sterimol/B1: 2.26751	Sterimol/B2: 2.63811	Sterimol/B3: 2.63896
Sterimol/B4: 10.7702	Sterimol/L: 17.9911

Surface and Volume Properties
Accessible surface: 665.906	Positive charged surface: 340.415	Negative charged surface: 319.794	Volume: 366
Hydrophobic surface: 464.57	Hydrophilic surface: 201.336

Pharmacophoric Properties
Hydrogen bond donors: 0	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.