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MMsINC code: MMs01257331

Type: Neutral
Formula: C₁₉H₂₀N₂OS

SMILES:

S(CC(C)C)C1=Nc2c(cccc2)C(=O)N1Cc1ccccc1

InChI:

InChI=1/C19H20N2OS/c1-14(2)13-23-19-20-17-11-7-6-10-16(17)18(22)21(19)12-15-8-4-3-5-9-15/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)=47.2701 kcal/mol

Physical Properties
Molecular Weight: 324.448 g/mol	logS: -5.63195	SlogP: 4.9857	Reactive groups: 0

Topological Properties
Globularity: 0.110281	Sterimol/B1: 3.56242	Sterimol/B2: 3.88294	Sterimol/B3: 5.29804
Sterimol/B4: 8.16956	Sterimol/L: 13.5677

Surface and Volume Properties
Accessible surface: 563.08	Positive charged surface: 344.542	Negative charged surface: 218.539	Volume: 320.375
Hydrophobic surface: 470.829	Hydrophilic surface: 92.251

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.