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MMsINC code: MMs01414421

Type: Ionized
Formula: C₁₉H₂₅N₂O₂S+

SMILES:

s1c(ccc1C)C(=O)NC(C([NH+]1CCOCC1)c1ccccc1)C

InChI:

InChI=1/C19H24N2O2S/c1-14-8-9-17(24-14)19(22)20-15(2)18(16-6-4-3-5-7-16)21-10-12-23-13-11-21/h3-9,15,18H,10-13H2,1-2H3,(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)=66.0998 kcal/mol

Physical Properties
Molecular Weight: 345.487 g/mol	logS: -3.91116	SlogP: 1.92672	Reactive groups: 0

Topological Properties
Globularity: 0.10541	Sterimol/B1: 3.2918	Sterimol/B2: 3.62719	Sterimol/B3: 4.0445
Sterimol/B4: 7.09828	Sterimol/L: 17.1191

Surface and Volume Properties
Accessible surface: 596.45	Positive charged surface: 394.96	Negative charged surface: 201.489	Volume: 347.875
Hydrophobic surface: 541.937	Hydrophilic surface: 54.513

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:

MMs01414420
ENAMINE-ZINC03392379