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MMsINC code: MMs01433453

Type: Neutral
Formula: C₁₅H₁₉NOS

SMILES:

s1cccc1CC(NCc1ccc(OC)cc1)C

InChI:

InChI=1/C15H19NOS/c1-12(10-15-4-3-9-18-15)16-11-13-5-7-14(17-2)8-6-13/h3-9,12,16H,10-11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3013 kcal/mol

Physical Properties
Molecular Weight: 261.389 g/mol	logS: -3.13901	SlogP: 3.74387	Reactive groups: 0

Topological Properties
Globularity: 0.056601	Sterimol/B1: 2.05462	Sterimol/B2: 3.32071	Sterimol/B3: 3.48728
Sterimol/B4: 8.68083	Sterimol/L: 14.2915

Surface and Volume Properties
Accessible surface: 520.151	Positive charged surface: 333.977	Negative charged surface: 186.174	Volume: 269.25
Hydrophobic surface: 479.866	Hydrophilic surface: 40.285

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

MMs01433454
ENAMINE-ZINC03423938