MMsINC Database Search


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MMsINC code: MMs01287862

Type: Neutral
Formula: C₁₆H₁₉NOS

SMILES:

s1cccc1CCCCC(=O)NCc1ccccc1

InChI:

InChI=1/C16H19NOS/c18-16(17-13-14-7-2-1-3-8-14)11-5-4-9-15-10-6-12-19-15/h1-3,6-8,10,12H,4-5,9,11,13H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8313 kcal/mol

Physical Properties
Molecular Weight: 273.4 g/mol	logS: -3.45251	SlogP: 4.04367	Reactive groups: 0

Topological Properties
Globularity: 0.048738	Sterimol/B1: 2.14125	Sterimol/B2: 3.55912	Sterimol/B3: 3.94153
Sterimol/B4: 5.03554	Sterimol/L: 18.7875

Surface and Volume Properties
Accessible surface: 564.515	Positive charged surface: 337.811	Negative charged surface: 226.704	Volume: 282
Hydrophobic surface: 513.098	Hydrophilic surface: 51.417

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.