MMsINC Database Search


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MMsINC code: MMs00904244

Type: Neutral
Formula: C₂₂H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)NCc1ccc(F)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C22H21FN2O4S/c1-29-20-10-12-21(13-11-20)30(27,28)25-15-17-2-6-18(7-3-17)22(26)24-14-16-4-8-19(23)9-5-16/h2-13,25H,14-15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5236 kcal/mol

Physical Properties
Molecular Weight: 428.484 g/mol	logS: -5.25015	SlogP: 3.7756	Reactive groups: 0

Topological Properties
Globularity: 0.0475111	Sterimol/B1: 2.74836	Sterimol/B2: 2.97271	Sterimol/B3: 5.20538
Sterimol/B4: 6.46845	Sterimol/L: 22.2304

Surface and Volume Properties
Accessible surface: 723.453	Positive charged surface: 401.472	Negative charged surface: 321.981	Volume: 385.5
Hydrophobic surface: 581.508	Hydrophilic surface: 141.945

Pharmacophoric Properties
Hydrogen bond donors: 2	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.