SIAL-ZINC04544185

MMsINC code: MMs03921742

• Type: Neutral
• Formula: C₂₄H₃₂O₁₁S
• SMILES: S(OC1CCC2C3C(CCC12C)c1c(cc(OC2OC(C(O)=O)C(O)C(O)C2O)cc1)CC3)(O)(=O)=O
• InChI: InChI=1/C24H32O11S/c1-24-9-8-14-13-5-3-12(33-23-20(27)18(25)19(26)21(34-23)22(28)29)10-11(13)2-4-15(14)16(24)6-7-17(24)35-36(30,31)32/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/t14-,15-,16-,17-,18+,19-,20+,21+,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=170.4 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 528.575 g/mol
• logS: -4.6688
• SlogP: 0.43597
• Reactive groups: 0

Topological Properties

• Globularity: 0.0480477
• Sterimol/B1: 2.28801
• Sterimol/B2: 4.78584
• Sterimol/B3: 5.52059
• Sterimol/B4: 6.21532
• Sterimol/L: 20.5203

Surface and Volume Properties

• Accessible surface: 731.815
• Positive charged surface: 474.487
• Negative charged surface: 257.327
• Volume: 442.25
• Hydrophobic surface: 390.136
• Hydrophilic surface: 341.679

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0