MMsINC Database Search


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MMsINC code: MMs02526569

Type: Neutral
Formula: C₂₀H₂₀N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccccc1C)c1ccc(OCC(=O)NCc2occc2)cc1

InChI:

InChI=1/C20H20N2O5S/c1-15-5-2-3-7-19(15)22-28(24,25)18-10-8-16(9-11-18)27-14-20(23)21-13-17-6-4-12-26-17/h2-12,22H,13-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7112 kcal/mol

Physical Properties
Molecular Weight: 400.455 g/mol	logS: -4.94961	SlogP: 3.35042	Reactive groups: 0

Topological Properties
Globularity: 0.0725754	Sterimol/B1: 2.39176	Sterimol/B2: 5.1842	Sterimol/B3: 5.70239
Sterimol/B4: 6.6251	Sterimol/L: 18.4894

Surface and Volume Properties
Accessible surface: 673.345	Positive charged surface: 362.673	Negative charged surface: 310.672	Volume: 359.25
Hydrophobic surface: 519.495	Hydrophilic surface: 153.85

Pharmacophoric Properties
Hydrogen bond donors: 2	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.