SIAL-ZINC05274014

MMsINC code: MMs03927433

• Type: Neutral
• Formula: C₂₆H₄₅NO₅S
• SMILES: S(O)(=O)(=O)CCNC(=O)CCC(C)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C
• InChI: InChI=1/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m0/s1

Potential Energy
Epot(MMFF94)=136.117 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.714 g/mol
• logS: -8.43269
• SlogP: 3.8608
• Reactive groups: 0

Topological Properties

• Globularity: 0.0504075
• Sterimol/B1: 2.09331
• Sterimol/B2: 4.13286
• Sterimol/B3: 4.64051
• Sterimol/B4: 6.57444
• Sterimol/L: 23.3006

Surface and Volume Properties

• Accessible surface: 745.024
• Positive charged surface: 516.621
• Negative charged surface: 228.403
• Volume: 464.375
• Hydrophobic surface: 480.644
• Hydrophilic surface: 264.38

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1