NCID-ZINC01747816

MMsINC code: MMs02361271

• Type: Neutral
• Formula: C₂₀H₂₈O₆S₂
• SMILES: S(OC1CCC2C3C(CCC12C)c1c(cc(OS(=O)(=O)C)cc1)CC3)(=O)(=O)C
• InChI: InChI=1/C20H28O6S2/c1-20-11-10-16-15-7-5-14(25-27(2,21)22)12-13(15)4-6-17(16)18(20)8-9-19(20)26-28(3,23)24/h5,7,12,16-19H,4,6,8-11H2,1-3H3/t16-,17-,18+,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=132.242 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.57 g/mol
• logS: -5.42208
• SlogP: 3.22587
• Reactive groups: 0

Topological Properties

• Globularity: 0.079571
• Sterimol/B1: 2.15972
• Sterimol/B2: 4.36264
• Sterimol/B3: 4.74555
• Sterimol/B4: 5.32024
• Sterimol/L: 17.847

Surface and Volume Properties

• Accessible surface: 612.435
• Positive charged surface: 345.197
• Negative charged surface: 267.238
• Volume: 371.375
• Hydrophobic surface: 443.83
• Hydrophilic surface: 168.605

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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