ANALYTICONDISCOVERY-ZINC04236931

MMsINC code: MMs00032768

• Type: Neutral
• Formula: C₂₆H₃₈N₂O₈S
• SMILES: S(=O)(=O)(NCC1OC2CCC3(C(CCC(O)C3CC(=O)NCc3cc4OCOc4cc3)C2(CO1)C)C)C
• InChI: InChI=1/C26H38N2O8S/c1-25-9-8-22-26(2,14-33-24(36-22)13-28-37(3,31)32)21(25)7-5-18(29)17(25)11-23(30)27-12-16-4-6-19-20(10-16)35-15-34-19/h4,6,10,17-18,21-22,24,28-29H,5,7-9,11-15H2,1-3H3,(H,27,30)/t17-,18-,21+,22-,24-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=123.918 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 538.662 g/mol
• logS: -3.41587
• SlogP: 2.1722
• Reactive groups: 0

Topological Properties

• Globularity: 0.0453334
• Sterimol/B1: 2.48418
• Sterimol/B2: 4.32191
• Sterimol/B3: 5.3241
• Sterimol/B4: 5.71856
• Sterimol/L: 24.8895

Surface and Volume Properties

• Accessible surface: 803.825
• Positive charged surface: 545.031
• Negative charged surface: 258.793
• Volume: 484.5
• Hydrophobic surface: 542.477
• Hydrophilic surface: 261.348

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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