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MMsINC code: MMs01066987

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=265.63 kcal/mol

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

Topological Properties
Globularity: 0.118695	Sterimol/B1: 2.9872	Sterimol/B2: 3.71165	Sterimol/B3: 4.31964
Sterimol/B4: 6.62378	Sterimol/L: 15.3108

Surface and Volume Properties
Accessible surface: 544.309	Positive charged surface: 375.207	Negative charged surface: 169.101	Volume: 314.125
Hydrophobic surface: 478.72	Hydrophilic surface: 65.589

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

MMs01066988
CHEMDIV-ZINC06943362