PUBCHEM-ZINC06175473

MMsINC code: MMs03581610

• Type: Neutral
• Formula: C₂₁H₃₂O₆S
• SMILES: S(OC(C)C1(O)CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)(O)(=O)=O
• InChI: InChI=1/C21H32O6S/c1-13(27-28(24,25)26)21(23)11-8-18-16-5-4-14-12-15(22)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,23H,4-11H2,1-3H3,(H,24,25,26)/t13-,16-,17+,18-,19+,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=133.237 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.547 g/mol
• logS: -5.06639
• SlogP: 2.8916
• Reactive groups: 1

Topological Properties

• Globularity: 0.154789
• Sterimol/B1: 1.969
• Sterimol/B2: 4.03089
• Sterimol/B3: 4.5455
• Sterimol/B4: 6.73887
• Sterimol/L: 16.3302

Surface and Volume Properties

• Accessible surface: 580.644
• Positive charged surface: 349.708
• Negative charged surface: 230.935
• Volume: 369.25
• Hydrophobic surface: 343.306
• Hydrophilic surface: 237.338

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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