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MMsINC code: MMs01433443

Type: Neutral
Formula: C₁₄H₁₈NS+

SMILES:

s1cccc1CC([NH2+]Cc1ccccc1)C

InChI:

InChI=1/C14H17NS/c1-12(10-14-8-5-9-16-14)15-11-13-6-3-2-4-7-13/h2-9,12,15H,10-11H2,1H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9052 kcal/mol

Physical Properties
Molecular Weight: 232.371 g/mol	logS: -3.06424	SlogP: 2.70907	Reactive groups: 0

Topological Properties
Globularity: 0.103406	Sterimol/B1: 1.969	Sterimol/B2: 3.25404	Sterimol/B3: 3.8584
Sterimol/B4: 8.53744	Sterimol/L: 12.2636

Surface and Volume Properties
Accessible surface: 475.928	Positive charged surface: 285.419	Negative charged surface: 190.509	Volume: 250.125
Hydrophobic surface: 443.441	Hydrophilic surface: 32.487

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

MMs01433444
ENAMINE-ZINC03423922