NCID-ZINC05842433

MMsINC code: MMs02505932

• Type: Neutral
• Formula: C₂₇H₄₆O₇S
• SMILES: S(OC1C=C2C3CCC(C(CCCC(C)C)C)C3(CCC2(O)C2(CCC(O)CC12O)C)C)(O)(=O)=O
• InChI: InChI=1/C27H46O7S/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(34-35(31,32)33)27(30)16-19(28)11-12-25(27,5)26(22,29)14-13-24(20,21)4/h15,17-21,23,28-30H,6-14,16H2,1-5H3,(H,31,32,33)/t18-,19+,20-,21+,23+,24-,25-,26-,27+/m1/s1

Potential Energy
Epot(MMFF94)=158.672 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 514.724 g/mol
• logS: -7.98465
• SlogP: 3.8507
• Reactive groups: 0

Topological Properties

• Globularity: 0.0746567
• Sterimol/B1: 2.28705
• Sterimol/B2: 5.60614
• Sterimol/B3: 5.77854
• Sterimol/B4: 6.22522
• Sterimol/L: 21.0875

Surface and Volume Properties

• Accessible surface: 746.849
• Positive charged surface: 509.173
• Negative charged surface: 237.676
• Volume: 484.5
• Hydrophobic surface: 450.361
• Hydrophilic surface: 296.488

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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