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MMsINC code: MMs01067090

Type: Neutral
Formula: C₁₉H₂₆FN₃O₂S

SMILES:

S1CC(N(C(=O)CC)C12CCN(CC2)C)C(=O)NCc1ccccc1F

InChI:

InChI=1/C19H26FN3O2S/c1-3-17(24)23-16(13-26-19(23)8-10-22(2)11-9-19)18(25)21-12-14-6-4-5-7-15(14)20/h4-7,16H,3,8-13H2,1-2H3,(H,21,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=280.588 kcal/mol

Physical Properties
Molecular Weight: 379.5 g/mol	logS: -3.74865	SlogP: 2.4842	Reactive groups: 0

Topological Properties
Globularity: 0.0697697	Sterimol/B1: 2.11211	Sterimol/B2: 3.25219	Sterimol/B3: 4.14713
Sterimol/B4: 8.42231	Sterimol/L: 17.3321

Surface and Volume Properties
Accessible surface: 597.606	Positive charged surface: 416.598	Negative charged surface: 181.008	Volume: 351.25
Hydrophobic surface: 509.752	Hydrophilic surface: 87.854

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

MMs01067091
CHEMDIV-ZINC06943615