MMsINC Database Search


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MMsINC code: MMs00282184

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NC(CC)C)c1ccc(cc1)C

InChI:

InChI=1/C20H26N2O3S/c1-4-17(3)21-20(23)15-22(14-18-8-6-5-7-9-18)26(24,25)19-12-10-16(2)11-13-19/h5-13,17H,4,14-15H2,1-3H3,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3789 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.56902	SlogP: 3.36702	Reactive groups: 0

Topological Properties
Globularity: 0.124774	Sterimol/B1: 2.9412	Sterimol/B2: 3.02421	Sterimol/B3: 5.52998
Sterimol/B4: 9.5284	Sterimol/L: 14.9514

Surface and Volume Properties
Accessible surface: 630.448	Positive charged surface: 386.175	Negative charged surface: 244.273	Volume: 369
Hydrophobic surface: 516.547	Hydrophilic surface: 113.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.