MMsINC Database Search


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MMsINC code: MMs01328188

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C20H22N2O5S/c23-19(21-14-16-7-2-1-3-8-16)15-27-20(24)17-9-6-10-18(13-17)28(25,26)22-11-4-5-12-22/h1-3,6-10,13H,4-5,11-12,14-15H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5426 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -4.17302	SlogP: 2.2107	Reactive groups: 0

Topological Properties
Globularity: 0.0378531	Sterimol/B1: 3.56685	Sterimol/B2: 3.89459	Sterimol/B3: 4.16316
Sterimol/B4: 6.2738	Sterimol/L: 21.1202

Surface and Volume Properties
Accessible surface: 696.164	Positive charged surface: 422.573	Negative charged surface: 273.59	Volume: 366.875
Hydrophobic surface: 544.211	Hydrophilic surface: 151.953

Pharmacophoric Properties
Hydrogen bond donors: 1	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.