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MMsINC code: MMs00437786

Type: Neutral
Formula: C₁₄H₁₈NS+

SMILES:

s1c(ccc1C)C[NH2+]Cc1ccc(cc1)C

InChI:

InChI=1/C14H17NS/c1-11-3-6-13(7-4-11)9-15-10-14-8-5-12(2)16-14/h3-8,15H,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8647 kcal/mol

Physical Properties
Molecular Weight: 232.371 g/mol	logS: -3.46287	SlogP: 3.16134	Reactive groups: 0

Topological Properties
Globularity: 0.0846208	Sterimol/B1: 2.91867	Sterimol/B2: 3.03038	Sterimol/B3: 4.38981
Sterimol/B4: 5.56169	Sterimol/L: 15.6525

Surface and Volume Properties
Accessible surface: 505.631	Positive charged surface: 315.002	Negative charged surface: 190.63	Volume: 247.625
Hydrophobic surface: 474.783	Hydrophilic surface: 30.848

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

MMs00437787
ASINEX-ZINC05019538