MMsINC Database Search


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MMsINC code: MMs01716641

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S₂

SMILES:

s1cccc1CNC(=O)Cc1cc(S(=O)(=O)N2CCOCC2)c(OC)cc1

InChI:

InChI=1/C18H22N2O5S2/c1-24-16-5-4-14(12-18(21)19-13-15-3-2-10-26-15)11-17(16)27(22,23)20-6-8-25-9-7-20/h2-5,10-11H,6-9,12-13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8569 kcal/mol

Physical Properties
Molecular Weight: 410.515 g/mol	logS: -3.42247	SlogP: 1.90287	Reactive groups: 0

Topological Properties
Globularity: 0.052258	Sterimol/B1: 2.38894	Sterimol/B2: 2.47073	Sterimol/B3: 4.93658
Sterimol/B4: 8.92763	Sterimol/L: 18.8182

Surface and Volume Properties
Accessible surface: 665.291	Positive charged surface: 433.005	Negative charged surface: 232.286	Volume: 361.75
Hydrophobic surface: 550.618	Hydrophilic surface: 114.673

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.