NCID-ZINC01618499

MMsINC code: MMs02267303

• 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)=117.952 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: 0.220862
• Sterimol/B1: 2.35101
• Sterimol/B2: 4.11348
• Sterimol/B3: 4.15655
• Sterimol/B4: 8.05082
• Sterimol/L: 13.9865

Surface and Volume Properties

• Accessible surface: 583.15
• Positive charged surface: 373.048
• Negative charged surface: 210.102
• Volume: 370.5
• Hydrophobic surface: 362.717
• Hydrophilic surface: 220.433

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