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MMsINC code: MMs01066985

Type: Neutral
Formula: C₁₇H₂₂FN₃O₂S

SMILES:

S1CC(N(C(=O)C)C12CCN(CC2)C)C(=O)Nc1ccccc1F

InChI:

InChI=1/C17H22FN3O2S/c1-12(22)21-15(11-24-17(21)7-9-20(2)10-8-17)16(23)19-14-6-4-3-5-13(14)18/h3-6,15H,7-11H2,1-2H3,(H,19,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=353.859 kcal/mol

Physical Properties
Molecular Weight: 351.446 g/mol	logS: -3.60284	SlogP: 2.15	Reactive groups: 0

Topological Properties
Globularity: 0.0968396	Sterimol/B1: 2.44	Sterimol/B2: 2.65944	Sterimol/B3: 4.70087
Sterimol/B4: 6.4933	Sterimol/L: 15.6959

Surface and Volume Properties
Accessible surface: 545.489	Positive charged surface: 377.237	Negative charged surface: 168.252	Volume: 313.125
Hydrophobic surface: 489.366	Hydrophilic surface: 56.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01066986
CHEMDIV-ZINC06943360