MMsINC Database Search


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MMsINC code: MMs01276603

Type: Neutral
Formula: C₂₂H₂₂N₂O₇S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCC(=O)NCc1ccc(OC)cc1)=O

InChI:

InChI=1/C22H22N2O7S/c1-29-18-8-4-16(5-9-18)13-23-21(25)15-31-22(26)17-6-10-20(11-7-17)32(27,28)24-14-19-3-2-12-30-19/h2-12,24H,13-15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7044 kcal/mol

Physical Properties
Molecular Weight: 458.491 g/mol	logS: -5.11491	SlogP: 2.7727	Reactive groups: 0

Topological Properties
Globularity: 0.0304119	Sterimol/B1: 2.93558	Sterimol/B2: 4.02951	Sterimol/B3: 4.79496
Sterimol/B4: 6.44006	Sterimol/L: 24.9292

Surface and Volume Properties
Accessible surface: 780.598	Positive charged surface: 446.715	Negative charged surface: 333.883	Volume: 408.375
Hydrophobic surface: 576.067	Hydrophilic surface: 204.531

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: 0

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Ions/Tautomers related molecules: no related molecules available.