MMsINC Database Search


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MMsINC code: MMs00352195

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)N1CCOCC1)c1ccc(OC)cc1

InChI:

InChI=1/C20H24N2O5S/c1-26-18-7-9-19(10-8-18)28(24,25)22(15-17-5-3-2-4-6-17)16-20(23)21-11-13-27-14-12-21/h2-10H,11-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0433 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -3.47478	SlogP: 2.0113	Reactive groups: 0

Topological Properties
Globularity: 0.110414	Sterimol/B1: 2.54981	Sterimol/B2: 5.54297	Sterimol/B3: 5.69996
Sterimol/B4: 8.1338	Sterimol/L: 16.2247

Surface and Volume Properties
Accessible surface: 644.253	Positive charged surface: 442.291	Negative charged surface: 201.961	Volume: 374.625
Hydrophobic surface: 557.736	Hydrophilic surface: 86.517

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.