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MMsINC code: MMs00946819

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)Cc1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H22N2O5S/c1-24-16-8-5-14(11-17(16)25-2)12-18(21)20-10-9-13-3-6-15(7-4-13)26(19,22)23/h3-8,11H,9-10,12H2,1-2H3,(H,20,21)(H2,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9405 kcal/mol

Physical Properties
Molecular Weight: 378.449 g/mol	logS: -3.74922	SlogP: 1.25254	Reactive groups: 0

Topological Properties
Globularity: 0.0621376	Sterimol/B1: 2.12183	Sterimol/B2: 3.0082	Sterimol/B3: 5.60362
Sterimol/B4: 7.38781	Sterimol/L: 20.728

Surface and Volume Properties
Accessible surface: 674.679	Positive charged surface: 461.319	Negative charged surface: 213.359	Volume: 343.75
Hydrophobic surface: 477.992	Hydrophilic surface: 196.687

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

MMs00946820
CHEMDIV-ZINC04754357