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MMsINC code: MMs00905730

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S

SMILES:

S1CC(=O)Nc2cc(ccc12)C(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C17H20N2O2S/c20-16-11-22-15-7-6-13(10-14(15)19-16)17(21)18-9-8-12-4-2-1-3-5-12/h4,6-7,10H,1-3,5,8-9,11H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0825 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -4.87069	SlogP: 3.3511	Reactive groups: 0

Topological Properties
Globularity: 0.035665	Sterimol/B1: 2.97482	Sterimol/B2: 3.00221	Sterimol/B3: 3.94933
Sterimol/B4: 5.02665	Sterimol/L: 19.0486

Surface and Volume Properties
Accessible surface: 570.916	Positive charged surface: 367.918	Negative charged surface: 202.997	Volume: 302.25
Hydrophobic surface: 405.307	Hydrophilic surface: 165.609

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.