MMsINC Database Search


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MMsINC code: MMs01563766

Type: Neutral
Formula: C₁₈H₂₆N₂O₂S

SMILES:

S(CC(=O)N(CC(=O)Nc1ccccc1CC)C)C1CCCC1

InChI:

InChI=1/C18H26N2O2S/c1-3-14-8-4-7-11-16(14)19-17(21)12-20(2)18(22)13-23-15-9-5-6-10-15/h4,7-8,11,15H,3,5-6,9-10,12-13H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0895 kcal/mol

Physical Properties
Molecular Weight: 334.484 g/mol	logS: -4.27704	SlogP: 3.32167	Reactive groups: 0

Topological Properties
Globularity: 0.0712275	Sterimol/B1: 2.64719	Sterimol/B2: 2.83879	Sterimol/B3: 5.5378
Sterimol/B4: 6.29309	Sterimol/L: 18.1851

Surface and Volume Properties
Accessible surface: 634.303	Positive charged surface: 444.375	Negative charged surface: 189.928	Volume: 337.625
Hydrophobic surface: 528.749	Hydrophilic surface: 105.554

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.