MMsINC Database Search


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MMsINC code: MMs00222111

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S₂

SMILES:

S(=O)(=O)(N(C)C)c1ccc(S(=O)(=O)NCC2OCCc3c2cccc3)cc1

InChI:

InChI=1/C18H22N2O5S2/c1-20(2)27(23,24)16-9-7-15(8-10-16)26(21,22)19-13-18-17-6-4-3-5-14(17)11-12-25-18/h3-10,18-19H,11-13H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5187 kcal/mol

Physical Properties
Molecular Weight: 410.515 g/mol	logS: -3.23083	SlogP: 1.62467	Reactive groups: 0

Topological Properties
Globularity: 0.0966136	Sterimol/B1: 3.36223	Sterimol/B2: 4.69785	Sterimol/B3: 4.72905
Sterimol/B4: 7.06312	Sterimol/L: 16.663

Surface and Volume Properties
Accessible surface: 649.472	Positive charged surface: 400.293	Negative charged surface: 249.179	Volume: 356.375
Hydrophobic surface: 505.641	Hydrophilic surface: 143.831

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.