MMsINC Database Search


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MMsINC code: MMs01369094

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCc2c(cccc2)C1CC(OCC(=O)N)=O)c1ccc(cc1)C

InChI:

InChI=1/C20H22N2O5S/c1-14-6-8-16(9-7-14)28(25,26)22-11-10-15-4-2-3-5-17(15)18(22)12-20(24)27-13-19(21)23/h2-9,18H,10-13H2,1H3,(H2,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2561 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -4.29278	SlogP: 1.79719	Reactive groups: 1

Topological Properties
Globularity: 0.188732	Sterimol/B1: 3.54774	Sterimol/B2: 4.76014	Sterimol/B3: 5.27289
Sterimol/B4: 7.93441	Sterimol/L: 16.1759

Surface and Volume Properties
Accessible surface: 628.673	Positive charged surface: 372.873	Negative charged surface: 255.799	Volume: 361.75
Hydrophobic surface: 446.424	Hydrophilic surface: 182.249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.