MMsINC Database Search


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MMsINC code: MMs01307930

Type: Neutral
Formula: C₂₂H₂₂N₂O₆S₂

SMILES:

s1c(ccc1NC(=O)c1cc(S(=O)(=O)Nc2ccccc2OC)c(cc1)C)C(OCC)=O

InChI:

InChI=1/C22H22N2O6S2/c1-4-30-22(26)18-11-12-20(31-18)23-21(25)15-10-9-14(2)19(13-15)32(27,28)24-16-7-5-6-8-17(16)29-3/h5-13,24H,4H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.158 kcal/mol

Physical Properties
Molecular Weight: 474.558 g/mol	logS: -6.05443	SlogP: 4.29492	Reactive groups: 0

Topological Properties
Globularity: 0.0577002	Sterimol/B1: 2.12387	Sterimol/B2: 3.40616	Sterimol/B3: 5.4719
Sterimol/B4: 9.12683	Sterimol/L: 19.9955

Surface and Volume Properties
Accessible surface: 742.151	Positive charged surface: 427.54	Negative charged surface: 314.61	Volume: 413
Hydrophobic surface: 564.989	Hydrophilic surface: 177.162

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.