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MMsINC code: MMs00186415

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)NC1CCCC1)c1ccccc1)C

InChI:

InChI=1/C20H24N2O3S/c1-26(24,25)22(19-9-3-2-4-10-19)15-16-11-13-17(14-12-16)20(23)21-18-7-5-6-8-18/h2-4,9-14,18H,5-8,15H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5445 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.16839	SlogP: 3.5916	Reactive groups: 0

Topological Properties
Globularity: 0.0894753	Sterimol/B1: 2.21403	Sterimol/B2: 2.67552	Sterimol/B3: 5.63904
Sterimol/B4: 8.12311	Sterimol/L: 16.2915

Surface and Volume Properties
Accessible surface: 622.572	Positive charged surface: 367.7	Negative charged surface: 254.872	Volume: 355
Hydrophobic surface: 519.061	Hydrophilic surface: 103.511

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