PUBCHEM-ZINC02187186

MMsINC code: MMs02883236

• Type: Neutral
• Formula: C₂₆H₄₅NO₇S
• SMILES: S(O)(=O)(=O)CCNC(=O)CCC(C)C1CCC2C1(C)C(O)CC1C3(C(CC(O)CC3)CCC12O)C
• InChI: InChI=1/C26H45NO7S/c1-16(4-7-23(30)27-12-13-35(32,33)34)19-5-6-20-25(19,3)22(29)15-21-24(2)10-9-18(28)14-17(24)8-11-26(20,21)31/h16-22,28-29,31H,4-15H2,1-3H3,(H,27,30)(H,32,33,34)/t16-,17+,18-,19-,20-,21+,22+,24-,25+,26-/m0/s1

Potential Energy
Epot(MMFF94)=203.892 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 515.712 g/mol
• logS: -3.98811
• SlogP: 1.9465
• Reactive groups: 0

Topological Properties

• Globularity: 0.0648503
• Sterimol/B1: 2.32119
• Sterimol/B2: 3.15266
• Sterimol/B3: 6.28518
• Sterimol/B4: 6.52617
• Sterimol/L: 23.6958

Surface and Volume Properties

• Accessible surface: 753.953
• Positive charged surface: 530.193
• Negative charged surface: 223.761
• Volume: 476.375
• Hydrophobic surface: 447.936
• Hydrophilic surface: 306.017

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 1