NCID-ZINC05892219

MMsINC code: MMs02510868

• Type: Neutral
• Formula: C₂₁H₃₄O₅S
• SMILES: S(OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)CC)(O)(=O)=O
• InChI: InChI=1/C21H34O5S/c1-4-21(26-27(23,24)25)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h5,15-18,22H,4,6-13H2,1-3H3,(H,23,24,25)/t15-,16-,17-,18-,19-,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=200.963 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.564 g/mol
• logS: -4.62336
• SlogP: 3.7126
• Reactive groups: 0

Topological Properties

• Globularity: 0.116989
• Sterimol/B1: 3.66937
• Sterimol/B2: 3.72682
• Sterimol/B3: 4.08639
• Sterimol/B4: 5.44597
• Sterimol/L: 15.7994

Surface and Volume Properties

• Accessible surface: 562.643
• Positive charged surface: 385.149
• Negative charged surface: 177.494
• Volume: 365.5
• Hydrophobic surface: 371.508
• Hydrophilic surface: 191.135

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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