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MMsINC code: MMs01339169

Type: Tautomer
Formula: C₁₈H₂₂FN₃O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)NCCCN(C)C)c1ccc(F)cc1

InChI:

InChI=1/C18H22FN3O3S/c1-22(2)13-5-12-20-18(23)16-6-3-4-7-17(16)21-26(24,25)15-10-8-14(19)9-11-15/h3-4,6-11,21H,5,12-13H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5654 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -3.58749	SlogP: 2.308	Reactive groups: 0

Topological Properties
Globularity: 0.0854144	Sterimol/B1: 4.13961	Sterimol/B2: 4.56945	Sterimol/B3: 5.18014
Sterimol/B4: 6.56462	Sterimol/L: 16.5507

Surface and Volume Properties
Accessible surface: 634.654	Positive charged surface: 410.645	Negative charged surface: 224.008	Volume: 344.375
Hydrophobic surface: 527.499	Hydrophilic surface: 107.155

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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Parent related molecule:

MMs01339168
ENAMINE-ZINC03265132