MMsINC Database Search


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MMsINC code: MMs01437797

Type: Neutral
Formula: C₂₅H₂₄N₂O₆S

SMILES:

S(=O)(=O)(Nc1ccccc1C(OCC(=O)N1CCc2c1cccc2)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C25H24N2O6S/c1-2-32-19-11-13-20(14-12-19)34(30,31)26-22-9-5-4-8-21(22)25(29)33-17-24(28)27-16-15-18-7-3-6-10-23(18)27/h3-14,26H,2,15-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.938 kcal/mol

Physical Properties
Molecular Weight: 480.541 g/mol	logS: -5.88035	SlogP: 3.63217	Reactive groups: 0

Topological Properties
Globularity: 0.149174	Sterimol/B1: 2.10955	Sterimol/B2: 2.99126	Sterimol/B3: 7.43547
Sterimol/B4: 9.85353	Sterimol/L: 18.2638

Surface and Volume Properties
Accessible surface: 757.973	Positive charged surface: 450.887	Negative charged surface: 307.086	Volume: 430.5
Hydrophobic surface: 595.759	Hydrophilic surface: 162.214

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.