MMsINC Database Search


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MMsINC code: MMs03244864

Type: Neutral
Formula: C₁₆H₁₉N₂S+

SMILES:

S(\C=C\C[n+]1ccc(N(C)C)cc1)c1ccccc1

InChI:

InChI=1/C16H19N2S/c1-17(2)15-9-12-18(13-10-15)11-6-14-19-16-7-4-3-5-8-16/h3-10,12-14H,11H2,1-2H3/q+1/b14-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2273 kcal/mol

Physical Properties
Molecular Weight: 271.408 g/mol	logS: -3.01208	SlogP: 3.6125	Reactive groups: 0

Topological Properties
Globularity: 0.0329332	Sterimol/B1: 2.92113	Sterimol/B2: 4.06124	Sterimol/B3: 4.31606
Sterimol/B4: 4.59461	Sterimol/L: 17.5123

Surface and Volume Properties
Accessible surface: 552.961	Positive charged surface: 390.727	Negative charged surface: 162.233	Volume: 286
Hydrophobic surface: 472.148	Hydrophilic surface: 80.813

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.