MMsINC Database Search


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MMsINC code: MMs02003701

Type: Neutral
Formula: C₂₀H₁₉N₂O₂S+

SMILES:

S1CCCn2c1[n+](cc2-c1cc2OCCOc2cc1)-c1ccccc1

InChI:

InChI=1/C20H19N2O2S/c1-2-5-16(6-3-1)22-14-17(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)=90.8178 kcal/mol

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

Topological Properties
Globularity: 0.0403263	Sterimol/B1: 2.69689	Sterimol/B2: 2.92412	Sterimol/B3: 3.54859
Sterimol/B4: 8.95654	Sterimol/L: 16.6242

Surface and Volume Properties
Accessible surface: 581.741	Positive charged surface: 402.874	Negative charged surface: 178.867	Volume: 328.375
Hydrophobic surface: 506.88	Hydrophilic surface: 74.861

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.