MMsINC Database Search


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MMsINC code: MMs00210537

Type: Neutral
Formula: C₁₅H₂₂N₂O₆S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(OC)c(OC)c(OC)c1)C

InChI:

InChI=1/C15H22N2O6S/c1-21-12-9-11(10-13(22-2)14(12)23-3)15(18)16-5-7-17(8-6-16)24(4,19)20/h9-10H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.14 kcal/mol

Physical Properties
Molecular Weight: 358.415 g/mol	logS: -1.60904	SlogP: 0.4298	Reactive groups: 0

Topological Properties
Globularity: 0.112062	Sterimol/B1: 2.18942	Sterimol/B2: 3.56134	Sterimol/B3: 4.88464
Sterimol/B4: 9.47398	Sterimol/L: 16.231

Surface and Volume Properties
Accessible surface: 589.166	Positive charged surface: 451.058	Negative charged surface: 138.107	Volume: 319
Hydrophobic surface: 473.654	Hydrophilic surface: 115.512

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.