PUBCHEM-ZINC05712822

MMsINC code: MMs03355766

• Type: Neutral
• Formula: C₂₁H₃₂O₆S
• SMILES: S(OC1CCC2(C(=CCC3C4CCC(C(=O)C)C4(CCC23)C)C1O)C)(O)(=O)=O
• InChI: InChI=1/C21H32O6S/c1-12(22)14-6-7-15-13-4-5-17-19(23)18(27-28(24,25)26)9-11-21(17,3)16(13)8-10-20(14,15)2/h5,13-16,18-19,23H,4,6-11H2,1-3H3,(H,24,25,26)/t13-,14+,15-,16+,18-,19+,20+,21+/m0/s1

Potential Energy
Epot(MMFF94)=126.319 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.547 g/mol
• logS: -5.248
• SlogP: 2.7475
• Reactive groups: 0

Topological Properties

• Globularity: 0.110701
• Sterimol/B1: 2.70493
• Sterimol/B2: 3.37927
• Sterimol/B3: 4.9533
• Sterimol/B4: 5.80208
• Sterimol/L: 18.2364

Surface and Volume Properties

• Accessible surface: 602.369
• Positive charged surface: 389.168
• Negative charged surface: 213.201
• Volume: 372.375
• Hydrophobic surface: 377.713
• Hydrophilic surface: 224.656

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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