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MMsINC code: MMs01067057

Type: Neutral
Formula: C₁₉H₂₆FN₃O₂S

SMILES:

S1CC(N(C(=O)CC)C12CCN(CC2)C)C(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C19H26FN3O2S/c1-3-17(24)23-16(13-26-19(23)8-10-22(2)11-9-19)18(25)21-12-14-4-6-15(20)7-5-14/h4-7,16H,3,8-13H2,1-2H3,(H,21,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=231.918 kcal/mol

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

Topological Properties
Globularity: 0.0834377	Sterimol/B1: 1.969	Sterimol/B2: 2.92904	Sterimol/B3: 4.68153
Sterimol/B4: 8.14621	Sterimol/L: 16.9528

Surface and Volume Properties
Accessible surface: 602.42	Positive charged surface: 409.569	Negative charged surface: 192.85	Volume: 351
Hydrophobic surface: 507.822	Hydrophilic surface: 94.598

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

MMs01067058
CHEMDIV-ZINC06943548