MMsINC Database Search


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MMsINC code: MMs00836817

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S

SMILES:

s1c2c(CCCC2)c(C(=O)N(C)C)c1NC(=O)c1ccccc1C

InChI:

InChI=1/C19H22N2O2S/c1-12-8-4-5-9-13(12)17(22)20-18-16(19(23)21(2)3)14-10-6-7-11-15(14)24-18/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2849 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -4.92275	SlogP: 3.88936	Reactive groups: 0

Topological Properties
Globularity: 0.0520654	Sterimol/B1: 2.13566	Sterimol/B2: 3.47912	Sterimol/B3: 3.88339
Sterimol/B4: 8.77586	Sterimol/L: 16.0697

Surface and Volume Properties
Accessible surface: 586.553	Positive charged surface: 404.905	Negative charged surface: 181.648	Volume: 332.375
Hydrophobic surface: 543.675	Hydrophilic surface: 42.878

Pharmacophoric Properties
Hydrogen bond donors: 1	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.