MMsINC Database Search


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MMsINC code: MMs00168480

Type: Neutral
Formula: C₂₂H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1CC)c1ccc(F)cc1)c1ccccc1

InChI:

InChI=1/C22H21FN2O3S/c1-2-17-8-6-7-11-21(17)24-22(26)16-25(19-14-12-18(23)13-15-19)29(27,28)20-9-4-3-5-10-20/h3-15H,2,16H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.118 kcal/mol

Physical Properties
Molecular Weight: 412.485 g/mol	logS: -6.0894	SlogP: 4.22207	Reactive groups: 0

Topological Properties
Globularity: 0.220008	Sterimol/B1: 3.64829	Sterimol/B2: 4.15982	Sterimol/B3: 6.11759
Sterimol/B4: 8.8115	Sterimol/L: 14.1247

Surface and Volume Properties
Accessible surface: 633.164	Positive charged surface: 332.937	Negative charged surface: 300.227	Volume: 379
Hydrophobic surface: 542.266	Hydrophilic surface: 90.898

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.