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MMsINC code: MMs03569824

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S

SMILES:

S(CC(NC(=O)C)C(=O)NCCc1ccccc1)c1ccccc1

InChI:

InChI=1/C19H22N2O2S/c1-15(22)21-18(14-24-17-10-6-3-7-11-17)19(23)20-13-12-16-8-4-2-5-9-16/h2-11,18H,12-14H2,1H3,(H,20,23)(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5766 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -4.58815	SlogP: 2.64227	Reactive groups: 0

Topological Properties
Globularity: 0.0590356	Sterimol/B1: 2.31387	Sterimol/B2: 2.57087	Sterimol/B3: 4.78019
Sterimol/B4: 9.78846	Sterimol/L: 18.6604

Surface and Volume Properties
Accessible surface: 643.421	Positive charged surface: 378.859	Negative charged surface: 264.563	Volume: 339.625
Hydrophobic surface: 542.729	Hydrophilic surface: 100.692

Pharmacophoric Properties
Hydrogen bond donors: 2	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.