MMsINC Database Search


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MMsINC code: MMs01490745

Type: Neutral
Formula: C₂₂H₂₆FN₃O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(C(=O)Nc2ccc(F)cc2)c(N2CCOCC2)cc1

InChI:

InChI=1/C22H26FN3O4S/c23-17-4-6-18(7-5-17)24-22(27)20-16-19(31(28,29)26-10-2-1-3-11-26)8-9-21(20)25-12-14-30-15-13-25/h4-9,16H,1-3,10-15H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.471 kcal/mol

Physical Properties
Molecular Weight: 447.531 g/mol	logS: -4.53645	SlogP: 3.0892	Reactive groups: 0

Topological Properties
Globularity: 0.0959661	Sterimol/B1: 3.22971	Sterimol/B2: 4.73478	Sterimol/B3: 5.02507
Sterimol/B4: 8.52216	Sterimol/L: 15.8114

Surface and Volume Properties
Accessible surface: 699.103	Positive charged surface: 470.859	Negative charged surface: 228.244	Volume: 401.75
Hydrophobic surface: 600.208	Hydrophilic surface: 98.895

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.