MMsINC Database Search


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MMsINC code: MMs00221943

Type: Neutral
Formula: C₂₀H₂₄N₂O₇S₂

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(S(=O)(=O)N(CC2Oc3c(OC2)cccc3)C)cc1

InChI:

InChI=1/C20H24N2O7S2/c1-21(14-16-15-28-19-4-2-3-5-20(19)29-16)30(23,24)17-6-8-18(9-7-17)31(25,26)22-10-12-27-13-11-22/h2-9,16H,10-15H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6075 kcal/mol

Physical Properties
Molecular Weight: 468.551 g/mol	logS: -3.54742	SlogP: 1.168	Reactive groups: 0

Topological Properties
Globularity: 0.0254524	Sterimol/B1: 2.24439	Sterimol/B2: 3.19159	Sterimol/B3: 4.28683
Sterimol/B4: 6.37218	Sterimol/L: 21.4715

Surface and Volume Properties
Accessible surface: 695.162	Positive charged surface: 450.035	Negative charged surface: 245.127	Volume: 399.75
Hydrophobic surface: 566.99	Hydrophilic surface: 128.172

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.