MMsINC Database Search


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MMsINC code: MMs01437863

Type: Neutral
Formula: C₂₅H₂₆N₂O₆S

SMILES:

S(=O)(=O)(Nc1ccccc1C(OCC(=O)N(CC)c1ccccc1)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C25H26N2O6S/c1-3-27(19-10-6-5-7-11-19)24(28)18-33-25(29)22-12-8-9-13-23(22)26-34(30,31)21-16-14-20(15-17-21)32-4-2/h5-17,26H,3-4,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.695 kcal/mol

Physical Properties
Molecular Weight: 482.557 g/mol	logS: -6.02369	SlogP: 4.096	Reactive groups: 0

Topological Properties
Globularity: 0.126366	Sterimol/B1: 2.57513	Sterimol/B2: 4.5334	Sterimol/B3: 7.42974
Sterimol/B4: 8.13289	Sterimol/L: 18.9949

Surface and Volume Properties
Accessible surface: 780.72	Positive charged surface: 454	Negative charged surface: 326.719	Volume: 444.375
Hydrophobic surface: 606.151	Hydrophilic surface: 174.569

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: 1

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Ions/Tautomers related molecules: no related molecules available.