MMsINC Database Search


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MMsINC code: MMs02524298

Type: Neutral
Formula: C₂₁H₂₆N₂O₈S₂

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1OC

InChI:

InChI=1/C21H26N2O8S2/c1-28-18-4-2-3-5-19(18)31-20-7-6-17(32(24,25)22-8-12-29-13-9-22)16-21(20)33(26,27)23-10-14-30-15-11-23/h2-7,16H,8-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.314 kcal/mol

Physical Properties
Molecular Weight: 498.577 g/mol	logS: -3.62805	SlogP: 1.5293	Reactive groups: 0

Topological Properties
Globularity: 0.151028	Sterimol/B1: 2.42618	Sterimol/B2: 2.54848	Sterimol/B3: 7.3058
Sterimol/B4: 10.589	Sterimol/L: 14.9827

Surface and Volume Properties
Accessible surface: 713.696	Positive charged surface: 500.098	Negative charged surface: 213.598	Volume: 426.375
Hydrophobic surface: 581.284	Hydrophilic surface: 132.412

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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: 0

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Ions/Tautomers related molecules: no related molecules available.