MMsINC Database Search


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MMsINC code: MMs00908608

Type: Neutral
Formula: C₂₂H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)N(Cc1ccccc1)C)c1ccc(F)cc1

InChI:

InChI=1/C22H21FN2O3S/c1-25(16-18-5-3-2-4-6-18)22(26)19-9-7-17(8-10-19)15-24-29(27,28)21-13-11-20(23)12-14-21/h2-14,24H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9873 kcal/mol

Physical Properties
Molecular Weight: 412.485 g/mol	logS: -5.09378	SlogP: 4.1092	Reactive groups: 0

Topological Properties
Globularity: 0.0558144	Sterimol/B1: 2.57516	Sterimol/B2: 3.37388	Sterimol/B3: 4.6584
Sterimol/B4: 6.26935	Sterimol/L: 19.5261

Surface and Volume Properties
Accessible surface: 675.279	Positive charged surface: 364.582	Negative charged surface: 310.697	Volume: 376.625
Hydrophobic surface: 557.444	Hydrophilic surface: 117.835

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.