MMsINC Database Search


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MMsINC code: MMs00440647

Type: Neutral
Formula: C₁₉H₂₂N₂O₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(OCC(=O)Nc2cc(OC)ccc2)cc1

InChI:

InChI=1/C19H22N2O6S/c1-25-17-4-2-3-15(13-17)20-19(22)14-27-16-5-7-18(8-6-16)28(23,24)21-9-11-26-12-10-21/h2-8,13H,9-12,14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.509 kcal/mol

Physical Properties
Molecular Weight: 406.459 g/mol	logS: -3.68711	SlogP: 1.7336	Reactive groups: 0

Topological Properties
Globularity: 0.0270988	Sterimol/B1: 3.11862	Sterimol/B2: 3.19851	Sterimol/B3: 4.99162
Sterimol/B4: 5.73063	Sterimol/L: 21.6879

Surface and Volume Properties
Accessible surface: 674.059	Positive charged surface: 456.235	Negative charged surface: 217.824	Volume: 362.5
Hydrophobic surface: 540.829	Hydrophilic surface: 133.23

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.