MMsINC Database Search


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MMsINC code: MMs03459392

Type: Neutral
Formula: C₁₃H₁₄NS+

SMILES:

S(c1ccccc1)c1cc[n+](cc1)CC

InChI:

InChI=1/C13H14NS/c1-2-14-10-8-13(9-11-14)15-12-6-4-3-5-7-12/h3-11H,2H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2108 kcal/mol

Physical Properties
Molecular Weight: 216.328 g/mol	logS: -3.16883	SlogP: 3.4116	Reactive groups: 0

Topological Properties
Globularity: 0.0977945	Sterimol/B1: 2.23459	Sterimol/B2: 3.27898	Sterimol/B3: 4.0302
Sterimol/B4: 5.79446	Sterimol/L: 13.3626

Surface and Volume Properties
Accessible surface: 442.3	Positive charged surface: 284.187	Negative charged surface: 158.113	Volume: 224.25
Hydrophobic surface: 349.057	Hydrophilic surface: 93.243

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: no related molecules available.