MMsINC Database Search


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MMsINC code: MMs01264950

Type: Neutral
Formula: C₂₂H₁₈N₂O₅S₂

SMILES:

s1c2c(nc1COC(=O)c1cc(S(=O)(=O)Nc3ccccc3OC)ccc1)cccc2

InChI:

InChI=1/C22H18N2O5S2/c1-28-19-11-4-2-9-17(19)24-31(26,27)16-8-6-7-15(13-16)22(25)29-14-21-23-18-10-3-5-12-20(18)30-21/h2-13,24H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2932 kcal/mol

Physical Properties
Molecular Weight: 454.527 g/mol	logS: -5.76366	SlogP: 4.7291	Reactive groups: 0

Topological Properties
Globularity: 0.0972573	Sterimol/B1: 2.46362	Sterimol/B2: 2.8546	Sterimol/B3: 7.06891
Sterimol/B4: 7.64212	Sterimol/L: 18.7526

Surface and Volume Properties
Accessible surface: 708.562	Positive charged surface: 393.719	Negative charged surface: 314.843	Volume: 391.25
Hydrophobic surface: 566.151	Hydrophilic surface: 142.411

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