MMsINC Database Search


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MMsINC code: MMs02021530

Type: Ionized
Formula: C₁₉H₂₅N₂O₂S+

SMILES:

s1cccc1C([NH+]1CCOCC1)C(NC(=O)c1ccccc1C)C

InChI:

InChI=1/C19H24N2O2S/c1-14-6-3-4-7-16(14)19(22)20-15(2)18(17-8-5-13-24-17)21-9-11-23-12-10-21/h3-8,13,15,18H,9-12H2,1-2H3,(H,20,22)/p+1/t15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5051 kcal/mol

Physical Properties
Molecular Weight: 345.487 g/mol	logS: -4.07169	SlogP: 1.92672	Reactive groups: 0

Topological Properties
Globularity: 0.344022	Sterimol/B1: 2.80386	Sterimol/B2: 5.25291	Sterimol/B3: 6.18417
Sterimol/B4: 6.87095	Sterimol/L: 12.9476

Surface and Volume Properties
Accessible surface: 572.828	Positive charged surface: 385.517	Negative charged surface: 187.311	Volume: 345.75
Hydrophobic surface: 523.084	Hydrophilic surface: 49.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02021529
IFLAB-ZINC04139273