IBS-ZINC02100596

MMsINC code: MMs01784910

• Type: Neutral
• Formula: C₂₆H₃₉NO₆S
• SMILES: SCC(NC(=O)CCC(OC1CCC2C3C(CCC12C)C1(C(CC(=O)CC1)CC3)C)=O)C(O)=O
• InChI: InChI=1/C26H39NO6S/c1-25-11-9-16(28)13-15(25)3-4-17-18-5-6-21(26(18,2)12-10-19(17)25)33-23(30)8-7-22(29)27-20(14-34)24(31)32/h15,17-21,34H,3-14H2,1-2H3,(H,27,29)(H,31,32)/t15-,17-,18+,19+,20-,21+,25+,26-/m0/s1

Potential Energy
Epot(MMFF94)=136.425 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 493.665 g/mol
• logS: -6.07803
• SlogP: 3.7894
• Reactive groups: 1

Topological Properties

• Globularity: 0.0934086
• Sterimol/B1: 2.09427
• Sterimol/B2: 4.16197
• Sterimol/B3: 6.28633
• Sterimol/B4: 8.13319
• Sterimol/L: 19.0554

Surface and Volume Properties

• Accessible surface: 752.148
• Positive charged surface: 504.742
• Negative charged surface: 247.406
• Volume: 466.125
• Hydrophobic surface: 488.976
• Hydrophilic surface: 263.172

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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