MMsINC Database Search


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MMsINC code: MMs01716455

Type: Neutral
Formula: C₂₀H₂₀N₂O₆S

SMILES:

S\1CC(=O)N(CCOC(=O)c2c(noc2C)-c2ccccc2)/C/1=C/C(OCC)=O

InChI:

InChI=1/C20H20N2O6S/c1-3-26-17(24)11-16-22(15(23)12-29-16)9-10-27-20(25)18-13(2)28-21-19(18)14-7-5-4-6-8-14/h4-8,11H,3,9-10,12H2,1-2H3/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1676 kcal/mol

Physical Properties
Molecular Weight: 416.454 g/mol	logS: -5.69154	SlogP: 2.78672	Reactive groups: 0

Topological Properties
Globularity: 0.102345	Sterimol/B1: 2.42088	Sterimol/B2: 3.64932	Sterimol/B3: 6.94041
Sterimol/B4: 7.31676	Sterimol/L: 19.4425

Surface and Volume Properties
Accessible surface: 672.017	Positive charged surface: 382.02	Negative charged surface: 289.997	Volume: 372.625
Hydrophobic surface: 492.068	Hydrophilic surface: 179.949

Pharmacophoric Properties
Hydrogen bond donors: 0	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.