MMsINC Database Search


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MMsINC code: MMs00540221

Type: Neutral
Formula: C₁₅H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NCCOC)c(cc1)C

InChI:

InChI=1/C15H22N2O5S/c1-12-3-4-13(11-14(12)15(18)16-5-8-21-2)23(19,20)17-6-9-22-10-7-17/h3-4,11H,5-10H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8101 kcal/mol

Physical Properties
Molecular Weight: 342.416 g/mol	logS: -2.35261	SlogP: 0.39212	Reactive groups: 0

Topological Properties
Globularity: 0.067004	Sterimol/B1: 2.18452	Sterimol/B2: 2.24477	Sterimol/B3: 4.8265
Sterimol/B4: 10.0312	Sterimol/L: 14.4567

Surface and Volume Properties
Accessible surface: 591.683	Positive charged surface: 441.202	Negative charged surface: 150.481	Volume: 308.125
Hydrophobic surface: 486.727	Hydrophilic surface: 104.956

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.