PUBCHEM-ZINC06020911

MMsINC code: MMs03496083

• Type: Neutral
• Formula: C₂₆H₄₂O₃S
• SMILES: S(CC(C)C1CCC2\C(\CCCC12C)=C/C=C/1\CC(O)CC(O)C\1=C)CC(O)(C)C
• InChI: InChI=1/C26H42O3S/c1-17(15-30-16-25(3,4)29)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(27)14-24(28)18(20)2/h8-9,17,21-24,27-29H,2,6-7,10-16H2,1,3-5H3/b19-8-,20-9+/t17-,21+,22-,23-,24-,26+/m0/s1

Potential Energy
Epot(MMFF94)=212.989 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.685 g/mol
• logS: -7.03402
• SlogP: 5.2676
• Reactive groups: 0

Topological Properties

• Globularity: 0.160835
• Sterimol/B1: 2.04892
• Sterimol/B2: 3.9159
• Sterimol/B3: 6.87896
• Sterimol/B4: 7.80336
• Sterimol/L: 18.4785

Surface and Volume Properties

• Accessible surface: 734.283
• Positive charged surface: 521.464
• Negative charged surface: 212.819
• Volume: 450.25
• Hydrophobic surface: 491.08
• Hydrophilic surface: 243.203

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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