MMsINC Database Search


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MMsINC code: MMs01505530

Type: Neutral
Formula: C₂₀H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1ccccc1OC)c1ccc(OC)cc1

InChI:

InChI=1/C20H24N2O6S/c1-26-16-7-9-17(10-8-16)29(24,25)22-13-11-21(12-14-22)20(23)15-28-19-6-4-3-5-18(19)27-2/h3-10H,11-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.14 kcal/mol

Physical Properties
Molecular Weight: 420.486 g/mol	logS: -3.45934	SlogP: 1.6157	Reactive groups: 0

Topological Properties
Globularity: 0.0887519	Sterimol/B1: 2.406	Sterimol/B2: 2.78162	Sterimol/B3: 6.77536
Sterimol/B4: 6.8823	Sterimol/L: 20.0023

Surface and Volume Properties
Accessible surface: 689.762	Positive charged surface: 473.193	Negative charged surface: 216.569	Volume: 380.125
Hydrophobic surface: 578.342	Hydrophilic surface: 111.42

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.