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MMsINC code: MMs00805547

Type: Neutral
Formula: C₁₉H₂₀N₂OS

SMILES:

S(CCC(C)C)C1=Nc2c(cccc2)C(=O)N1c1ccccc1

InChI:

InChI=1/C19H20N2OS/c1-14(2)12-13-23-19-20-17-11-7-6-10-16(17)18(22)21(19)15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3132 kcal/mol

Physical Properties
Molecular Weight: 324.448 g/mol	logS: -6.51658	SlogP: 5.1138	Reactive groups: 0

Topological Properties
Globularity: 0.0756867	Sterimol/B1: 3.11451	Sterimol/B2: 4.19446	Sterimol/B3: 6.38323
Sterimol/B4: 7.78515	Sterimol/L: 14.396

Surface and Volume Properties
Accessible surface: 598.312	Positive charged surface: 363.257	Negative charged surface: 235.055	Volume: 321.5
Hydrophobic surface: 498.149	Hydrophilic surface: 100.163

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.