SIAL-ZINC04544244

MMsINC code: MMs03921755

• Type: Neutral
• Formula: C₂₄H₃₂O₁₁S
• SMILES: S(Oc1cc2CCC3C4CCC(OC5OC(C(O)=O)C(O)C(O)C5O)C4(CCC3c2cc1)C)(O)(=O)=O
• InChI: InChI=1/C24H32O11S/c1-24-9-8-14-13-5-3-12(35-36(30,31)32)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-20(27)18(25)19(26)21(34-23)22(28)29/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)=164.985 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: 0.0571527
• Sterimol/B1: 2.70854
• Sterimol/B2: 3.34758
• Sterimol/B3: 5.13934
• Sterimol/B4: 7.01632
• Sterimol/L: 21.3053

Surface and Volume Properties

• Accessible surface: 728.43
• Positive charged surface: 469.002
• Negative charged surface: 259.428
• Volume: 442.25
• Hydrophobic surface: 386.768
• Hydrophilic surface: 341.662

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