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MMsINC code: MMs01497727

Type: Tautomer
Formula: C₂₂H₂₂FN₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(=O)Nc1ccccc1F)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H22FN3O3S/c23-20-7-3-4-8-21(20)24-22(27)16-25-11-13-26(14-12-25)30(28,29)19-10-9-17-5-1-2-6-18(17)15-19/h1-10,15H,11-14,16H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.326 kcal/mol

Physical Properties
Molecular Weight: 427.5 g/mol	logS: -5.51446	SlogP: 2.9239	Reactive groups: 0

Topological Properties
Globularity: 0.0452323	Sterimol/B1: 2.69556	Sterimol/B2: 3.08161	Sterimol/B3: 5.16199
Sterimol/B4: 7.45138	Sterimol/L: 19.8536

Surface and Volume Properties
Accessible surface: 682.639	Positive charged surface: 394.511	Negative charged surface: 277.057	Volume: 381.5
Hydrophobic surface: 594.166	Hydrophilic surface: 88.473

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

search links for this molecule:

Parent related molecule:

MMs01497726
ENAMINE-ZINC03539011