MMsINC Database Search


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MMsINC code: MMs02554957

Type: Neutral
Formula: C₁₆H₂₂N₂O₂S

SMILES:

S(CC(=O)NC1CCCCC1)CC(=O)Nc1ccccc1

InChI:

InChI=1/C16H22N2O2S/c19-15(17-13-7-3-1-4-8-13)11-21-12-16(20)18-14-9-5-2-6-10-14/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7401 kcal/mol

Physical Properties
Molecular Weight: 306.43 g/mol	logS: -4.22256	SlogP: 2.8072	Reactive groups: 0

Topological Properties
Globularity: 0.0284812	Sterimol/B1: 2.90093	Sterimol/B2: 3.43868	Sterimol/B3: 3.68302
Sterimol/B4: 4.38142	Sterimol/L: 20.1969

Surface and Volume Properties
Accessible surface: 590.339	Positive charged surface: 404.202	Negative charged surface: 186.137	Volume: 302.125
Hydrophobic surface: 474.862	Hydrophilic surface: 115.477

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.