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MMsINC code: MMs01623651

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S

SMILES:

s1cccc1C(=O)CCC(=O)Nc1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C19H22N2O2S/c22-17(18-5-4-14-24-18)10-11-19(23)20-15-6-8-16(9-7-15)21-12-2-1-3-13-21/h4-9,14H,1-3,10-13H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.15 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -3.93829	SlogP: 4.34	Reactive groups: 0

Topological Properties
Globularity: 0.0210508	Sterimol/B1: 3.10709	Sterimol/B2: 3.49823	Sterimol/B3: 3.50935
Sterimol/B4: 5.26633	Sterimol/L: 21.187

Surface and Volume Properties
Accessible surface: 620.441	Positive charged surface: 388.676	Negative charged surface: 231.766	Volume: 333.25
Hydrophobic surface: 531.6	Hydrophilic surface: 88.841

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.