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MMsINC code: MMs01057170

Type: Neutral
Formula: C₁₆H₂₂NS+

SMILES:

s1cc(C[NH+](Cc2ccccc2)CC)c(C)c1C

InChI:

InChI=1/C16H21NS/c1-4-17(10-15-8-6-5-7-9-15)11-16-12-18-14(3)13(16)2/h5-9,12H,4,10-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9004 kcal/mol

Physical Properties
Molecular Weight: 260.425 g/mol	logS: -3.45466	SlogP: 3.50274	Reactive groups: 0

Topological Properties
Globularity: 0.102155	Sterimol/B1: 2.00105	Sterimol/B2: 2.4565	Sterimol/B3: 4.32001
Sterimol/B4: 7.70494	Sterimol/L: 14.3977

Surface and Volume Properties
Accessible surface: 507.631	Positive charged surface: 306.113	Negative charged surface: 201.519	Volume: 285.375
Hydrophobic surface: 472.66	Hydrophilic surface: 34.971

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

MMs01057171
CHEMDIV-ZINC06895122