PUBCHEM-ZINC05167145

MMsINC code: MMs03219409

• Type: Neutral
• Formula: C₂₁H₃₂O₅S
• SMILES: S(OC1CC2=CCC3C4CCC(C(=O)C)C4(CCC3C2(CC1)C)C)(O)(=O)=O
• InChI: InChI=1/C21H32O5S/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/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=102.902 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.548 g/mol
• logS: -5.64591
• SlogP: 3.7767
• Reactive groups: 0

Topological Properties

• Globularity: 0.0757628
• Sterimol/B1: 2.42208
• Sterimol/B2: 3.4619
• Sterimol/B3: 3.54009
• Sterimol/B4: 6.28214
• Sterimol/L: 18.0673

Surface and Volume Properties

• Accessible surface: 588.248
• Positive charged surface: 363.251
• Negative charged surface: 224.997
• Volume: 365.875
• Hydrophobic surface: 389.997
• Hydrophilic surface: 198.251

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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