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MMsINC code: MMs00264492

Type: Ionized
Formula: C₁₅H₁₈NOS+

SMILES:

s1cccc1C[NH2+]Cc1ccc(OCC=C)cc1

InChI:

InChI=1/C15H17NOS/c1-2-9-17-14-7-5-13(6-8-14)11-16-12-15-4-3-10-18-15/h2-8,10,16H,1,9,11-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4634 kcal/mol

Physical Properties
Molecular Weight: 260.381 g/mol	logS: -3.22217	SlogP: 3.1093	Reactive groups: 0

Topological Properties
Globularity: 0.0665182	Sterimol/B1: 3.36779	Sterimol/B2: 3.39709	Sterimol/B3: 4.11664
Sterimol/B4: 4.69605	Sterimol/L: 17.8863

Surface and Volume Properties
Accessible surface: 543.128	Positive charged surface: 321.447	Negative charged surface: 221.682	Volume: 271.625
Hydrophobic surface: 447.903	Hydrophilic surface: 95.225

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs00264491
ASINEX-ZINC02178129