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MMsINC code: MMs00847396

Type: Neutral
Formula: C₁₇H₂₂N₂O₂S

SMILES:

S1CC(=O)N(c2cc(ccc12)C(=O)NC1CCCCC1)CC

InChI:

InChI=1/C17H22N2O2S/c1-2-19-14-10-12(8-9-15(14)22-11-16(19)20)17(21)18-13-6-4-3-5-7-13/h8-10,13H,2-7,11H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3082 kcal/mol

Physical Properties
Molecular Weight: 318.441 g/mol	logS: -4.5957	SlogP: 3.2077	Reactive groups: 0

Topological Properties
Globularity: 0.0468981	Sterimol/B1: 2.46179	Sterimol/B2: 3.34936	Sterimol/B3: 3.41981
Sterimol/B4: 7.83182	Sterimol/L: 16.5804

Surface and Volume Properties
Accessible surface: 559.982	Positive charged surface: 377.066	Negative charged surface: 182.916	Volume: 306.125
Hydrophobic surface: 431.258	Hydrophilic surface: 128.724

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: no related molecules available.