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MMsINC code: MMs02714827

Type: Neutral
Formula: C₂₁H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N)c1ccc(NCc2cc(OC)c(OCc3ccccc3F)cc2)cc1

InChI:

InChI=1/C21H21FN2O4S/c1-27-21-12-15(13-24-17-7-9-18(10-8-17)29(23,25)26)6-11-20(21)28-14-16-4-2-3-5-19(16)22/h2-12,24H,13-14H2,1H3,(H2,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.228 kcal/mol

Physical Properties
Molecular Weight: 416.473 g/mol	logS: -5.33949	SlogP: 4.2056	Reactive groups: 0

Topological Properties
Globularity: 0.0300507	Sterimol/B1: 2.33761	Sterimol/B2: 3.39012	Sterimol/B3: 3.856
Sterimol/B4: 8.44235	Sterimol/L: 22.1635

Surface and Volume Properties
Accessible surface: 707.621	Positive charged surface: 418.101	Negative charged surface: 289.521	Volume: 374.875
Hydrophobic surface: 547.598	Hydrophilic surface: 160.023

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

MMs02714828
PUBCHEM-ZINC00624198