SIAL-ZINC05273991

MMsINC code: MMs03927425

• Type: Neutral
• Formula: C₂₆H₄₅NO₆S
• SMILES: S(O)(=O)(=O)CCNC(=O)CCC(C)C1CCC2C3C(CCC12C)C1(C(CC3O)CC(O)CC1)C
• InChI: InChI=1/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m0/s1

Potential Energy
Epot(MMFF94)=158.495 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 499.713 g/mol
• logS: -6.46113
• SlogP: 2.8316
• Reactive groups: 0

Topological Properties

• Globularity: 0.050876
• Sterimol/B1: 2.21011
• Sterimol/B2: 3.94176
• Sterimol/B3: 4.76933
• Sterimol/B4: 6.58361
• Sterimol/L: 23.3009

Surface and Volume Properties

• Accessible surface: 749.805
• Positive charged surface: 522.217
• Negative charged surface: 227.588
• Volume: 470.75
• Hydrophobic surface: 458.411
• Hydrophilic surface: 291.394

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1