MMsINC Database Search


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MMsINC code: MMs00634966

Type: Neutral
Formula: C₂₀H₁₉NOS

SMILES:

s1cccc1CC(=O)N(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C20H19NOS/c22-20(14-19-12-7-13-23-19)21(15-17-8-3-1-4-9-17)16-18-10-5-2-6-11-18/h1-13H,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4924 kcal/mol

Physical Properties
Molecular Weight: 321.444 g/mol	logS: -4.82896	SlogP: 5.05237	Reactive groups: 0

Topological Properties
Globularity: 0.104681	Sterimol/B1: 2.93786	Sterimol/B2: 3.86728	Sterimol/B3: 5.8247
Sterimol/B4: 8.00599	Sterimol/L: 13.4141

Surface and Volume Properties
Accessible surface: 573.328	Positive charged surface: 297.613	Negative charged surface: 275.715	Volume: 322.375
Hydrophobic surface: 544.074	Hydrophilic surface: 29.254

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.