MMsINC Database Search


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MMsINC code: MMs01724922

Type: Neutral
Formula: C₁₉H₂₂NS+

SMILES:

s1c2c(cc1)C(c1c(CC2)cccc1)=C1CC[NH+](CC1)C

InChI:

InChI=1/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9262 kcal/mol

Physical Properties
Molecular Weight: 296.458 g/mol	logS: -3.46309	SlogP: 2.77433	Reactive groups: 0

Topological Properties
Globularity: 0.27491	Sterimol/B1: 3.32517	Sterimol/B2: 4.16532	Sterimol/B3: 5.12617
Sterimol/B4: 7.32621	Sterimol/L: 12.5147

Surface and Volume Properties
Accessible surface: 521.955	Positive charged surface: 366.648	Negative charged surface: 155.307	Volume: 304.75
Hydrophobic surface: 475.574	Hydrophilic surface: 46.381

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

MMs01724923
FDA-ZINC00001968