MMsINC Database Search


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MMsINC code: MMs00179220

Type: Neutral
Formula: C₂₂H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1CC)c1ccccc1F)c1ccccc1

InChI:

InChI=1/C22H21FN2O3S/c1-2-17-10-6-8-14-20(17)24-22(26)16-25(21-15-9-7-13-19(21)23)29(27,28)18-11-4-3-5-12-18/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)=108.847 kcal/mol

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

Topological Properties
Globularity: 0.232473	Sterimol/B1: 3.11788	Sterimol/B2: 4.19436	Sterimol/B3: 5.93482
Sterimol/B4: 8.89803	Sterimol/L: 13.886

Surface and Volume Properties
Accessible surface: 630.993	Positive charged surface: 358.348	Negative charged surface: 272.645	Volume: 378.625
Hydrophobic surface: 542.256	Hydrophilic surface: 88.737

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.