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MMsINC code: MMs02466839

Type: Ionized
Formula: C₂₀H₂₄NOS+

SMILES:

S1CC2C([NH+](C)C(C(C1)C2O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H23NOS/c1-21-18(14-8-4-2-5-9-14)16-12-23-13-17(20(16)22)19(21)15-10-6-3-7-11-15/h2-11,16-20,22H,12-13H2,1H3/p+1/t16-,17+,18-,19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8499 kcal/mol

Physical Properties
Molecular Weight: 326.484 g/mol	logS: -4.23952	SlogP: 2.5284	Reactive groups: 0

Topological Properties
Globularity: 0.209301	Sterimol/B1: 2.29166	Sterimol/B2: 3.21832	Sterimol/B3: 5.83294
Sterimol/B4: 6.73486	Sterimol/L: 14.6374

Surface and Volume Properties
Accessible surface: 543.407	Positive charged surface: 365.686	Negative charged surface: 177.721	Volume: 332.625
Hydrophobic surface: 459.111	Hydrophilic surface: 84.296

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02466838
NCID-ZINC05493396