SIAL-ZINC05273882

MMsINC code: MMs03927331

• Type: Neutral
• Formula: C₂₆H₄₅NO₈S₂
• SMILES: S(O)(=O)(=O)CCNC(=O)CCC(C)C1CCC2C3C(CCC12C)C1(C(CC(OS(O)(=O)=O)CC1)CC3)C
• InChI: InChI=1/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m0/s1

Potential Energy
Epot(MMFF94)=121.533 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 563.777 g/mol
• logS: -8.91034
• SlogP: 3.1222
• Reactive groups: 0

Topological Properties

• Globularity: 0.0534679
• Sterimol/B1: 2.18504
• Sterimol/B2: 4.4589
• Sterimol/B3: 5.6237
• Sterimol/B4: 6.66393
• Sterimol/L: 26.0626

Surface and Volume Properties

• Accessible surface: 806.767
• Positive charged surface: 502.824
• Negative charged surface: 303.943
• Volume: 502.25
• Hydrophobic surface: 461.951
• Hydrophilic surface: 344.816

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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: 0