SIAL-ZINC04544180

MMsINC code: MMs03921738

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=158.505 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: 0.0593825
• Sterimol/B1: 2.47336
• Sterimol/B2: 4.14223
• Sterimol/B3: 5.72782
• Sterimol/B4: 5.97721
• Sterimol/L: 20.5698

Surface and Volume Properties

• Accessible surface: 736.697
• Positive charged surface: 478.06
• Negative charged surface: 258.637
• Volume: 442.125
• Hydrophobic surface: 392.083
• Hydrophilic surface: 344.614

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