PHARMEK-ZINC01813048

MMsINC code: MMs02622362

• Type: Neutral
• Formula: C₂₆H₄₅NO₆S
• SMILES: S(O)(=O)(=O)CCNC(=O)CCC(C)C1CCC2C3C(CC(O)C12C)C1(C(CC(O)CC1)CC3)C
• InChI: InChI=1/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18+,19+,20+,21+,22+,23-,25-,26-/m1/s1

Potential Energy
Epot(MMFF94)=170.728 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 499.713 g/mol
• logS: -5.83423
• SlogP: 2.8316
• Reactive groups: 0

Topological Properties

• Globularity: 0.0607392
• Sterimol/B1: 3.28119
• Sterimol/B2: 4.47139
• Sterimol/B3: 4.49218
• Sterimol/B4: 5.66059
• Sterimol/L: 23.4919

Surface and Volume Properties

• Accessible surface: 754.55
• Positive charged surface: 521.699
• Negative charged surface: 232.851
• Volume: 471.625
• Hydrophobic surface: 459.265
• Hydrophilic surface: 295.285

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