ACROSORGANICS-ZINC02168310

MMsINC code: MMs00013064

• Type: Neutral
• Formula: C₁₀H₂₂N₂O₈S₂
• SMILES: S(O)(=O)(=O)CC(O)CN1CCN(CC1)CC(O)CS(O)(=O)=O
• InChI: InChI=1/C10H22N2O8S2/c13-9(7-21(15,16)17)5-11-1-2-12(4-3-11)6-10(14)8-22(18,19)20/h9-10,13-14H,1-8H2,(H,15,16,17)(H,18,19,20)/t9-,10-/m1/s1

Potential Energy
Epot(MMFF94)=53.6712 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.424 g/mol
• logS: 0.82882
• SlogP: -4.03
• Reactive groups: 0

Topological Properties

• Globularity: 0.047521
• Sterimol/B1: 2.36737
• Sterimol/B2: 3.08815
• Sterimol/B3: 3.74268
• Sterimol/B4: 6.84114
• Sterimol/L: 18.3776

Surface and Volume Properties

• Accessible surface: 563.619
• Positive charged surface: 352.793
• Negative charged surface: 210.826
• Volume: 284
• Hydrophobic surface: 253.264
• Hydrophilic surface: 310.355

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1