MMsINC Database Search


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MMsINC code: MMs01507093

Type: Neutral
Formula: C₂₂H₂₆N₂O₆S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1cc(ccc1C)C)c1cc2OCCOc2cc1

InChI:

InChI=1/C22H26N2O6S/c1-16-3-4-17(2)20(13-16)30-15-22(25)23-7-9-24(10-8-23)31(26,27)18-5-6-19-21(14-18)29-12-11-28-19/h3-6,13-14H,7-12,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.323 kcal/mol

Physical Properties
Molecular Weight: 446.524 g/mol	logS: -4.24257	SlogP: 1.98654	Reactive groups: 0

Topological Properties
Globularity: 0.0866197	Sterimol/B1: 2.16609	Sterimol/B2: 4.61989	Sterimol/B3: 4.99689
Sterimol/B4: 8.09998	Sterimol/L: 19.9966

Surface and Volume Properties
Accessible surface: 720.668	Positive charged surface: 484.585	Negative charged surface: 236.083	Volume: 404.5
Hydrophobic surface: 613.549	Hydrophilic surface: 107.119

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.