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MMsINC code: MMs00264491

Type: Neutral
Formula: C₁₅H₁₇NOS

SMILES:

s1cccc1CNCc1ccc(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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1865 kcal/mol

Physical Properties
Molecular Weight: 259.373 g/mol	logS: -3.24656	SlogP: 4.1355	Reactive groups: 0

Topological Properties
Globularity: 0.0649853	Sterimol/B1: 3.35204	Sterimol/B2: 3.39866	Sterimol/B3: 3.88184
Sterimol/B4: 5.03137	Sterimol/L: 17.8893

Surface and Volume Properties
Accessible surface: 540.114	Positive charged surface: 304.792	Negative charged surface: 235.321	Volume: 268.25
Hydrophobic surface: 446.193	Hydrophilic surface: 93.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

MMs00264492
ASINEX-ZINC02178129