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MMsINC code: MMs01057126

Type: Neutral
Formula: C₁₅H₂₄NS+

SMILES:

s1cc(c2CCCCc12)C[NH+]1CCCCC1C

InChI:

InChI=1/C15H23NS/c1-12-6-4-5-9-16(12)10-13-11-17-15-8-3-2-7-14(13)15/h11-12H,2-10H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1916 kcal/mol

Physical Properties
Molecular Weight: 250.43 g/mol	logS: -3.05586	SlogP: 2.85054	Reactive groups: 0

Topological Properties
Globularity: 0.166708	Sterimol/B1: 2.16114	Sterimol/B2: 2.66734	Sterimol/B3: 4.83482
Sterimol/B4: 6.99031	Sterimol/L: 12.7828

Surface and Volume Properties
Accessible surface: 485.293	Positive charged surface: 363.567	Negative charged surface: 121.727	Volume: 268.25
Hydrophobic surface: 457.139	Hydrophilic surface: 28.154

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

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

MMs01057127
CHEMDIV-ZINC06895100