MMsINC Database Search


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MMsINC code: MMs02949729

Type: Neutral
Formula: C₂₀H₂₄N₂O₆S

SMILES:

S(=O)(=O)(NC(C)C)c1cc(C)c(OCC(=O)NCc2cc3OCOc3cc2)cc1

InChI:

InChI=1/C20H24N2O6S/c1-13(2)22-29(24,25)16-5-7-17(14(3)8-16)26-11-20(23)21-10-15-4-6-18-19(9-15)28-12-27-18/h4-9,13,22H,10-12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1832 kcal/mol

Physical Properties
Molecular Weight: 420.486 g/mol	logS: -3.9837	SlogP: 2.37202	Reactive groups: 0

Topological Properties
Globularity: 0.0488636	Sterimol/B1: 2.17814	Sterimol/B2: 3.60971	Sterimol/B3: 4.71422
Sterimol/B4: 9.06498	Sterimol/L: 20.7023

Surface and Volume Properties
Accessible surface: 712.508	Positive charged surface: 451.958	Negative charged surface: 260.55	Volume: 380
Hydrophobic surface: 482.165	Hydrophilic surface: 230.343

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.