MMsINC Database Search


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MMsINC code: MMs00162796

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C20H24N2O4S/c1-26-18-7-9-19(10-8-18)27(24,25)22-13-11-17(12-14-22)20(23)21-15-16-5-3-2-4-6-16/h2-10,17H,11-15H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6095 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -3.59815	SlogP: 2.6787	Reactive groups: 0

Topological Properties
Globularity: 0.107219	Sterimol/B1: 2.53708	Sterimol/B2: 3.15389	Sterimol/B3: 5.2266
Sterimol/B4: 8.72587	Sterimol/L: 17.6723

Surface and Volume Properties
Accessible surface: 652.058	Positive charged surface: 422.291	Negative charged surface: 229.767	Volume: 362.875
Hydrophobic surface: 542.477	Hydrophilic surface: 109.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.