NCID-ZINC04887631

MMsINC code: MMs02412949

• Type: Neutral
• Formula: C₆H₁₆N₂O₁₂S₄
• SMILES: S(O)(=O)(=O)CN(CCN(CS(O)(=O)=O)CS(O)(=O)=O)CS(O)(=O)=O
• InChI: InChI=1/C6H16N2O12S4/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20/h1-6H2,(H,9,10,11)(H,12,13,14)(H,15,16,17)(H,18,19,20)

Potential Energy
Epot(MMFF94)=122.671 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.46 g/mol
• logS: 1.70948
• SlogP: -5.2912
• Reactive groups: 0

Topological Properties

• Globularity: 0.294567
• Sterimol/B1: 3.9386
• Sterimol/B2: 4.17794
• Sterimol/B3: 4.42381
• Sterimol/B4: 5.16987
• Sterimol/L: 13.1677

Surface and Volume Properties

• Accessible surface: 572.425
• Positive charged surface: 249.679
• Negative charged surface: 322.745
• Volume: 286.125
• Hydrophobic surface: 103.779
• Hydrophilic surface: 468.646

Pharmacophoric Properties

• Hydrogen bond donors: 12
• Hydrogen bond acceptors: 14
• 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: 1
• Oprea's lead like rule: 0