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MMsINC code: MMs01066986

Type: Ionized
Formula: C₁₇H₂₃FN₃O₂S+

SMILES:

S1CC(N(C(=O)C)C12CC[NH+](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)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2289 kcal/mol

Physical Properties
Molecular Weight: 352.454 g/mol	logS: -3.57845	SlogP: 0.7329	Reactive groups: 0

Topological Properties
Globularity: 0.11751	Sterimol/B1: 2.50431	Sterimol/B2: 2.50473	Sterimol/B3: 6.32197
Sterimol/B4: 6.97434	Sterimol/L: 16.361

Surface and Volume Properties
Accessible surface: 564.804	Positive charged surface: 380.764	Negative charged surface: 184.04	Volume: 329.75
Hydrophobic surface: 453.204	Hydrophilic surface: 111.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01066985
CHEMDIV-ZINC06943360