MMsINC Database Search


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MMsINC code: MMs01387217

Type: Neutral
Formula: C₂₀H₂₄N₂O₆S

SMILES:

S(=O)(=O)(NCCC(=O)N(Cc1ccccc1OC)C)c1cc2OCCOc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5126 kcal/mol

Physical Properties
Molecular Weight: 420.486 g/mol	logS: -3.23924	SlogP: 2.0598	Reactive groups: 0

Topological Properties
Globularity: 0.0798893	Sterimol/B1: 3.61441	Sterimol/B2: 3.88656	Sterimol/B3: 3.9658
Sterimol/B4: 7.71842	Sterimol/L: 16.3602

Surface and Volume Properties
Accessible surface: 658.41	Positive charged surface: 461.603	Negative charged surface: 196.807	Volume: 379.5
Hydrophobic surface: 532.141	Hydrophilic surface: 126.269

Pharmacophoric Properties
Hydrogen bond donors: 1	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.