MMsINC Database Search


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MMsINC code: MMs03169540

Type: Neutral
Formula: C₁₃H₁₄NS+

SMILES:

s1cccc1\C=C\c1[n+](cccc1)CC

InChI:

InChI=1/C13H14NS/c1-2-14-10-4-3-6-12(14)8-9-13-7-5-11-15-13/h3-11H,2H2,1H3/q+1/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0253 kcal/mol

Physical Properties
Molecular Weight: 216.328 g/mol	logS: -2.53044	SlogP: 3.4923	Reactive groups: 0

Topological Properties
Globularity: 0.0351407	Sterimol/B1: 2.12351	Sterimol/B2: 2.54939	Sterimol/B3: 3.54598
Sterimol/B4: 7.29709	Sterimol/L: 13.6049

Surface and Volume Properties
Accessible surface: 438.9	Positive charged surface: 241.868	Negative charged surface: 197.032	Volume: 223.625
Hydrophobic surface: 389.487	Hydrophilic surface: 49.413

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.