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MMsINC code: MMs01209645

Type: Neutral
Formula: C₁₉H₂₈FN₃O₂S

SMILES:

S1CC(=O)N(CCN(C(C)C)C(=O)NC(C)(C)C)C1c1ccccc1F

InChI:

InChI=1/C19H28FN3O2S/c1-13(2)22(18(25)21-19(3,4)5)10-11-23-16(24)12-26-17(23)14-8-6-7-9-15(14)20/h6-9,13,17H,10-12H2,1-5H3,(H,21,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1298 kcal/mol

Physical Properties
Molecular Weight: 381.516 g/mol	logS: -4.2853	SlogP: 3.7137	Reactive groups: 0

Topological Properties
Globularity: 0.12789	Sterimol/B1: 2.50337	Sterimol/B2: 3.18893	Sterimol/B3: 5.57821
Sterimol/B4: 8.13417	Sterimol/L: 14.5839

Surface and Volume Properties
Accessible surface: 596.58	Positive charged surface: 388.297	Negative charged surface: 208.283	Volume: 369.375
Hydrophobic surface: 438.527	Hydrophilic surface: 158.053

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.