MMsINC Database Search


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MMsINC code: MMs00169919

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(OCC(=O)NCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C20H24N2O5S/c1-26-17-6-4-16(5-7-17)14-21-20(23)15-27-18-8-10-19(11-9-18)28(24,25)22-12-2-3-13-22/h4-11H,2-3,12-15H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1874 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -3.89205	SlogP: 2.4413	Reactive groups: 0

Topological Properties
Globularity: 0.0454781	Sterimol/B1: 2.78153	Sterimol/B2: 3.53408	Sterimol/B3: 5.21082
Sterimol/B4: 6.63637	Sterimol/L: 21.4511

Surface and Volume Properties
Accessible surface: 704.805	Positive charged surface: 469.362	Negative charged surface: 235.443	Volume: 371.125
Hydrophobic surface: 570.648	Hydrophilic surface: 134.157

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.