PUBCHEM-ZINC06030251

MMsINC code: MMs03502716

• Type: Neutral
• Formula: C₂₁H₃₄O₅S
• SMILES: S(OC1CC2=CCC3C4CCC(C(O)C)C4(CCC3C2(CC1)C)C)(O)(=O)=O
• InChI: InChI=1/C21H34O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,13,15-19,22H,5-12H2,1-3H3,(H,23,24,25)/t13-,15-,16-,17+,18-,19-,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=119.084 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.564 g/mol
• logS: -5.75172
• SlogP: 3.5685
• Reactive groups: 0

Topological Properties

• Globularity: 0.0747624
• Sterimol/B1: 3.41597
• Sterimol/B2: 3.70898
• Sterimol/B3: 3.7397
• Sterimol/B4: 4.77686
• Sterimol/L: 18.6701

Surface and Volume Properties

• Accessible surface: 593.474
• Positive charged surface: 395.712
• Negative charged surface: 197.762
• Volume: 369.625
• Hydrophobic surface: 373.003
• Hydrophilic surface: 220.471

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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