MMsINC Database Search


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MMsINC code: MMs00636730

Type: Neutral
Formula: C₂₂H₁₇FN₂O₂S

SMILES:

s1c2c(nc1COc1cc(C)c(NC(=O)c3cc(F)ccc3)cc1)cccc2

InChI:

InChI=1/C22H17FN2O2S/c1-14-11-17(27-13-21-24-19-7-2-3-8-20(19)28-21)9-10-18(14)25-22(26)15-5-4-6-16(23)12-15/h2-12H,13H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.981 kcal/mol

Physical Properties
Molecular Weight: 392.454 g/mol	logS: -6.14553	SlogP: 5.84152	Reactive groups: 0

Topological Properties
Globularity: 0.0223847	Sterimol/B1: 2.09941	Sterimol/B2: 3.39763	Sterimol/B3: 4.51521
Sterimol/B4: 7.21513	Sterimol/L: 22.3637

Surface and Volume Properties
Accessible surface: 660.419	Positive charged surface: 339.091	Negative charged surface: 321.328	Volume: 357.5
Hydrophobic surface: 597.969	Hydrophilic surface: 62.45

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.