MMsINC Database Search


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MMsINC code: MMs01466224

Type: Neutral
Formula: C₂₂H₁₉FN₂O₅S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(OCC(=O)Nc1ccc(F)cc1)=O

InChI:

InChI=1/C22H19FN2O5S/c1-25(19-5-3-2-4-6-19)31(28,29)20-13-7-16(8-14-20)22(27)30-15-21(26)24-18-11-9-17(23)10-12-18/h2-14H,15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.799 kcal/mol

Physical Properties
Molecular Weight: 442.467 g/mol	logS: -5.79544	SlogP: 3.4463	Reactive groups: 0

Topological Properties
Globularity: 0.0410091	Sterimol/B1: 2.08099	Sterimol/B2: 4.17243	Sterimol/B3: 4.38912
Sterimol/B4: 7.46131	Sterimol/L: 21.2491

Surface and Volume Properties
Accessible surface: 698.559	Positive charged surface: 372.025	Negative charged surface: 326.534	Volume: 385.625
Hydrophobic surface: 560.075	Hydrophilic surface: 138.484

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.