PUBCHEM-ZINC05518941

MMsINC code: MMs03295606

• Type: Neutral
• Formula: C₂₅H₃₈N₂O₆S
• SMILES: S(=O)(=O)(NCC1OC2CCC3(C(CCC(O)C3CC(=O)NCc3ccccc3)C2(CO1)C)C)C
• InChI: InChI=1/C25H38N2O6S/c1-24-12-11-21-25(2,16-32-23(33-21)15-27-34(3,30)31)20(24)10-9-19(28)18(24)13-22(29)26-14-17-7-5-4-6-8-17/h4-8,18-21,23,27-28H,9-16H2,1-3H3,(H,26,29)/t18-,19-,20+,21-,23-,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=131.073 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.653 g/mol
• logS: -3.46077
• SlogP: 2.4435
• Reactive groups: 0

Topological Properties

• Globularity: 0.0826153
• Sterimol/B1: 2.2279
• Sterimol/B2: 3.18604
• Sterimol/B3: 6.80109
• Sterimol/B4: 7.18692
• Sterimol/L: 22.3541

Surface and Volume Properties

• Accessible surface: 755.2
• Positive charged surface: 498.32
• Negative charged surface: 256.88
• Volume: 461.5
• Hydrophobic surface: 553.815
• Hydrophilic surface: 201.385

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1