MMsINC Database Search


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MMsINC code: MMs00249672

Type: Neutral
Formula: C₁₆H₂₀N₂O₅S₃

SMILES:

s1cccc1C(NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C

InChI:

InChI=1/C16H20N2O5S3/c1-13(16-3-2-12-24-16)17-25(19,20)14-4-6-15(7-5-14)26(21,22)18-8-10-23-11-9-18/h2-7,12-13,17H,8-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3319 kcal/mol

Physical Properties
Molecular Weight: 416.543 g/mol	logS: -3.32968	SlogP: 1.904	Reactive groups: 0

Topological Properties
Globularity: 0.0499558	Sterimol/B1: 2.87481	Sterimol/B2: 3.42025	Sterimol/B3: 4.8323
Sterimol/B4: 5.76545	Sterimol/L: 18.8991

Surface and Volume Properties
Accessible surface: 616.918	Positive charged surface: 339.639	Negative charged surface: 277.279	Volume: 347.75
Hydrophobic surface: 458.593	Hydrophilic surface: 158.325

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 1

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Ions/Tautomers related molecules: no related molecules available.