MMsINC Database Search


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MMsINC code: MMs02785221

Type: Neutral
Formula: C₂₄H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(OCC)=O)c1ccc(Oc2ccccc2)cc1)C

InChI:

InChI=1/C24H24N2O6S/c1-3-31-24(28)18-9-11-19(12-10-18)25-23(27)17-26(33(2,29)30)20-13-15-22(16-14-20)32-21-7-5-4-6-8-21/h4-16H,3,17H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.672 kcal/mol

Physical Properties
Molecular Weight: 468.53 g/mol	logS: -5.78652	SlogP: 4.0603	Reactive groups: 0

Topological Properties
Globularity: 0.0633622	Sterimol/B1: 4.06187	Sterimol/B2: 4.9821	Sterimol/B3: 5.10014
Sterimol/B4: 7.89082	Sterimol/L: 22.5298

Surface and Volume Properties
Accessible surface: 766.072	Positive charged surface: 439.286	Negative charged surface: 326.786	Volume: 422.875
Hydrophobic surface: 610.495	Hydrophilic surface: 155.577

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.