MMsINC Database Search


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MMsINC code: MMs00205620

Type: Neutral
Formula: C₂₂H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(F)cc1)c1ccccc1C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.656 kcal/mol

Physical Properties
Molecular Weight: 412.485 g/mol	logS: -6.0481	SlogP: 4.27654	Reactive groups: 0

Topological Properties
Globularity: 0.0850909	Sterimol/B1: 2.80246	Sterimol/B2: 3.60714	Sterimol/B3: 4.70705
Sterimol/B4: 8.96873	Sterimol/L: 18.2954

Surface and Volume Properties
Accessible surface: 642.781	Positive charged surface: 350.612	Negative charged surface: 292.169	Volume: 375.5
Hydrophobic surface: 564.125	Hydrophilic surface: 78.656

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.