MMsINC Database Search


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MMsINC code: MMs00574432

Type: Neutral
Formula: C₁₆H₂₄N₂O₇S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(OC)c(OC)cc1CCNC(OC)=O

InChI:

InChI=1/C16H24N2O7S/c1-22-13-10-12(4-5-17-16(19)24-3)15(11-14(13)23-2)26(20,21)18-6-8-25-9-7-18/h10-11H,4-9H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5206 kcal/mol

Physical Properties
Molecular Weight: 388.441 g/mol	logS: -1.9751	SlogP: 0.62317	Reactive groups: 0

Topological Properties
Globularity: 0.108319	Sterimol/B1: 2.56203	Sterimol/B2: 3.43626	Sterimol/B3: 3.8357
Sterimol/B4: 10.9526	Sterimol/L: 15.3415

Surface and Volume Properties
Accessible surface: 625.397	Positive charged surface: 499.565	Negative charged surface: 125.832	Volume: 343.75
Hydrophobic surface: 485.439	Hydrophilic surface: 139.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.