MMsINC Database Search


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MMsINC code: MMs00487983

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S

SMILES:

s1cccc1C(=O)NC(Cc1ccccc1)C(=O)N1CCCCC1

InChI:

InChI=1/C19H22N2O2S/c22-18(17-10-7-13-24-17)20-16(14-15-8-3-1-4-9-15)19(23)21-11-5-2-6-12-21/h1,3-4,7-10,13,16H,2,5-6,11-12,14H2,(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9127 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -3.98778	SlogP: 3.10167	Reactive groups: 0

Topological Properties
Globularity: 0.0738059	Sterimol/B1: 2.48194	Sterimol/B2: 3.36642	Sterimol/B3: 3.76155
Sterimol/B4: 8.86804	Sterimol/L: 15.5358

Surface and Volume Properties
Accessible surface: 573.95	Positive charged surface: 346.63	Negative charged surface: 227.32	Volume: 332.75
Hydrophobic surface: 520.825	Hydrophilic surface: 53.125

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.