MMsINC Database Search


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MMsINC code: MMs01799687

Type: Neutral
Formula: C₁₉H₁₉N₂OS+

SMILES:

S1CCn2c1[n+](cc2-c1ccc(cc1)C)-c1ccc(OC)cc1

InChI:

InChI=1/C19H19N2OS/c1-14-3-5-15(6-4-14)18-13-21(19-20(18)11-12-23-19)16-7-9-17(22-2)10-8-16/h3-10,13H,11-12H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5689 kcal/mol

Physical Properties
Molecular Weight: 323.44 g/mol	logS: -6.26805	SlogP: 4.12092	Reactive groups: 0

Topological Properties
Globularity: 0.0291898	Sterimol/B1: 2.76872	Sterimol/B2: 2.98856	Sterimol/B3: 3.6022
Sterimol/B4: 7.74382	Sterimol/L: 18.3319

Surface and Volume Properties
Accessible surface: 580.368	Positive charged surface: 385.205	Negative charged surface: 195.163	Volume: 319.375
Hydrophobic surface: 498.47	Hydrophilic surface: 81.898

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

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.