MMsINC Database Search


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MMsINC code: MMs01249160

Type: Neutral
Formula: C₂₀H₁₉N₂O₂S+

SMILES:

S1CCCn2cc([n+](c12)-c1ccccc1)-c1cc2OCCOc2cc1

InChI:

InChI=1/C20H19N2O2S/c1-2-5-16(6-3-1)22-17(14-21-9-4-12-25-20(21)22)15-7-8-18-19(13-15)24-11-10-23-18/h1-3,5-8,13-14H,4,9-12H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0897 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -6.19512	SlogP: 3.9652	Reactive groups: 0

Topological Properties
Globularity: 0.0610447	Sterimol/B1: 2.42451	Sterimol/B2: 3.44514	Sterimol/B3: 3.65839
Sterimol/B4: 9.10914	Sterimol/L: 15.9454

Surface and Volume Properties
Accessible surface: 573.827	Positive charged surface: 418.86	Negative charged surface: 154.967	Volume: 329.625
Hydrophobic surface: 495.54	Hydrophilic surface: 78.287

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.