MMsINC Database Search


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MMsINC code: MMs00247354

Type: Neutral
Formula: C₁₈H₂₂N₂O₆S₂

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(S(=O)(=O)NCc2ccc(OC)cc2)ccc1

InChI:

InChI=1/C18H22N2O6S2/c1-25-16-7-5-15(6-8-16)14-19-27(21,22)17-3-2-4-18(13-17)28(23,24)20-9-11-26-12-10-20/h2-8,13,19H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.436 kcal/mol

Physical Properties
Molecular Weight: 426.514 g/mol	logS: -3.24618	SlogP: 1.461	Reactive groups: 0

Topological Properties
Globularity: 0.060362	Sterimol/B1: 3.3674	Sterimol/B2: 3.90817	Sterimol/B3: 5.23503
Sterimol/B4: 7.25224	Sterimol/L: 20.3425

Surface and Volume Properties
Accessible surface: 670.673	Positive charged surface: 419.356	Negative charged surface: 251.317	Volume: 365.875
Hydrophobic surface: 511.809	Hydrophilic surface: 158.864

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.