MMsINC Database Search


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MMsINC code: MMs01242021

Type: Neutral
Formula: C₁₉H₁₉N₂OS+

SMILES:

S1CCn2c1[n+](cc2-c1ccc(OCC)cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3692 kcal/mol

Physical Properties
Molecular Weight: 323.44 g/mol	logS: -6.12134	SlogP: 4.2026	Reactive groups: 0

Topological Properties
Globularity: 0.0244332	Sterimol/B1: 2.98629	Sterimol/B2: 3.08922	Sterimol/B3: 3.68133
Sterimol/B4: 6.77838	Sterimol/L: 18.5159

Surface and Volume Properties
Accessible surface: 581.201	Positive charged surface: 375.587	Negative charged surface: 205.614	Volume: 318.375
Hydrophobic surface: 478.902	Hydrophilic surface: 102.299

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.