MMsINC Database Search


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MMsINC code: MMs01067088

Type: Ionized
Formula: C₁₉H₂₇FN₃O₂S+

SMILES:

S1CC(N(C(=O)CC)C12CC[NH+](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)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0122 kcal/mol

Physical Properties
Molecular Weight: 380.508 g/mol	logS: -3.72426	SlogP: 1.0671	Reactive groups: 0

Topological Properties
Globularity: 0.0780735	Sterimol/B1: 2.05523	Sterimol/B2: 3.80972	Sterimol/B3: 3.96921
Sterimol/B4: 8.10548	Sterimol/L: 18.1357

Surface and Volume Properties
Accessible surface: 627.041	Positive charged surface: 444.579	Negative charged surface: 182.463	Volume: 366.375
Hydrophobic surface: 487.819	Hydrophilic surface: 139.222

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:

MMs01067087
CHEMDIV-ZINC06943607