MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02021554

Type: Ionized
Formula: C₁₉H₂₅N₂O₂S+

SMILES:

s1cccc1C([NH+]1CCOCC1)C(NC(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C19H24N2O2S/c1-14-5-7-16(8-6-14)19(22)20-15(2)18(17-4-3-13-24-17)21-9-11-23-12-10-21/h3-8,13,15,18H,9-12H2,1-2H3,(H,20,22)/p+1/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9 kcal/mol

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

Topological Properties
Globularity: 0.191045	Sterimol/B1: 3.86134	Sterimol/B2: 5.46524	Sterimol/B3: 5.47503
Sterimol/B4: 5.83685	Sterimol/L: 14.2422

Surface and Volume Properties
Accessible surface: 591.848	Positive charged surface: 409.328	Negative charged surface: 182.52	Volume: 344.125
Hydrophobic surface: 535.761	Hydrophilic surface: 56.087

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:

MMs02021553
IFLAB-ZINC04139293