MMsINC Database Search


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MMsINC code: MMs01395571

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1OCC)c1cc2OCCOc2cc1

InChI:

InChI=1/C20H24N2O5S/c1-2-25-18-6-4-3-5-17(18)21-9-11-22(12-10-21)28(23,24)16-7-8-19-20(15-16)27-14-13-26-19/h3-8,15H,2,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.823 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -3.79622	SlogP: 2.3674	Reactive groups: 0

Topological Properties
Globularity: 0.0861378	Sterimol/B1: 3.2144	Sterimol/B2: 4.59573	Sterimol/B3: 4.76328
Sterimol/B4: 6.99329	Sterimol/L: 17.8636

Surface and Volume Properties
Accessible surface: 652.779	Positive charged surface: 457.518	Negative charged surface: 195.261	Volume: 368.375
Hydrophobic surface: 539.133	Hydrophilic surface: 113.646

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.