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MMsINC code: MMs01239506

Type: Neutral
Formula: C₁₇H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C17H20N2O5S/c1-23-14-9-13(10-15(11-14)24-2)17(20)19-8-7-12-3-5-16(6-4-12)25(18,21)22/h3-6,9-11H,7-8H2,1-2H3,(H,19,20)(H2,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9514 kcal/mol

Physical Properties
Molecular Weight: 364.422 g/mol	logS: -3.68775	SlogP: 1.32367	Reactive groups: 0

Topological Properties
Globularity: 0.025729	Sterimol/B1: 2.36725	Sterimol/B2: 3.61537	Sterimol/B3: 3.62029
Sterimol/B4: 7.01076	Sterimol/L: 20.4383

Surface and Volume Properties
Accessible surface: 635.169	Positive charged surface: 410.999	Negative charged surface: 224.17	Volume: 327.875
Hydrophobic surface: 437.55	Hydrophilic surface: 197.619

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01239507
ENAMINE-ZINC01279751