MMsINC Database Search


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MMsINC code: MMs02968025

Type: Neutral
Formula: C₂₄H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OCC)=O)c1ccc(Oc2ccccc2)cc1)C

InChI:

InChI=1/C24H24N2O6S/c1-3-31-24(28)21-11-7-8-12-22(21)25-23(27)17-26(33(2,29)30)18-13-15-20(16-14-18)32-19-9-5-4-6-10-19/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)=135.852 kcal/mol

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

Topological Properties
Globularity: 0.119949	Sterimol/B1: 2.28042	Sterimol/B2: 4.64428	Sterimol/B3: 5.33937
Sterimol/B4: 9.84406	Sterimol/L: 19.8298

Surface and Volume Properties
Accessible surface: 756.925	Positive charged surface: 431.21	Negative charged surface: 325.715	Volume: 427.5
Hydrophobic surface: 614.44	Hydrophilic surface: 142.485

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.