MMsINC Database Search


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MMsINC code: MMs01497729

Type: Tautomer
Formula: C₂₂H₂₂FN₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(=O)Nc1cc(F)ccc1)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.009 kcal/mol

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

Topological Properties
Globularity: 0.0926918	Sterimol/B1: 2.55023	Sterimol/B2: 3.41086	Sterimol/B3: 4.87513
Sterimol/B4: 8.78052	Sterimol/L: 17.8403

Surface and Volume Properties
Accessible surface: 670.935	Positive charged surface: 392.723	Negative charged surface: 270.326	Volume: 382.125
Hydrophobic surface: 574.744	Hydrophilic surface: 96.191

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:

MMs01497728
ENAMINE-ZINC03539012