MMsINC Database Search


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MMsINC code: MMs01987585

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)CC)CC(=O)NCc1ccccc1

InChI:

InChI=1/C19H22N2O2S/c1-2-15-8-10-17(11-9-15)21-19(23)14-24-13-18(22)20-12-16-6-4-3-5-7-16/h3-11H,2,12-14H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9338 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -5.50846	SlogP: 3.50347	Reactive groups: 0

Topological Properties
Globularity: 0.0194366	Sterimol/B1: 2.77902	Sterimol/B2: 2.99963	Sterimol/B3: 4.08612
Sterimol/B4: 4.99883	Sterimol/L: 23.4625

Surface and Volume Properties
Accessible surface: 667.942	Positive charged surface: 419.957	Negative charged surface: 247.985	Volume: 340.875
Hydrophobic surface: 517.169	Hydrophilic surface: 150.773

Pharmacophoric Properties
Hydrogen bond donors: 2	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.