PUBCHEM-ZINC05535150

MMsINC code: MMs03300949

• Type: Neutral
• Formula: C₂₂H₃₀O₆S
• SMILES: S(OCC(=O)C1CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)(=O)(=O)C
• InChI: InChI=1/C22H30O6S/c1-21-9-8-14(23)10-13(21)4-5-15-16-6-7-17(19(25)12-28-29(3,26)27)22(16,2)11-18(24)20(15)21/h8-10,15-18,20,24H,4-7,11-12H2,1-3H3/t15-,16+,17-,18-,20+,21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=140.691 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.542 g/mol
• logS: -4.82454
• SlogP: 2.4266
• Reactive groups: 1

Topological Properties

• Globularity: 0.146527
• Sterimol/B1: 2.83278
• Sterimol/B2: 4.81463
• Sterimol/B3: 5.84595
• Sterimol/B4: 6.21958
• Sterimol/L: 15.965

Surface and Volume Properties

• Accessible surface: 608.353
• Positive charged surface: 355.362
• Negative charged surface: 252.991
• Volume: 382.875
• Hydrophobic surface: 386.025
• Hydrophilic surface: 222.328

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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