NIH-ZINC04325380

MMsINC code: MMs02534167

• Type: Neutral
• Formula: C₂₆H₃₃N₃O₅S
• SMILES: S(=O)(=O)(N1CCC(CC1)C(=O)N1CCCC1C(=O)NCc1ccccc1OC)c1ccc(cc1)C
• InChI: InChI=1/C26H33N3O5S/c1-19-9-11-22(12-10-19)35(32,33)28-16-13-20(14-17-28)26(31)29-15-5-7-23(29)25(30)27-18-21-6-3-4-8-24(21)34-2/h3-4,6,8-12,20,23H,5,7,13-18H2,1-2H3,(H,27,30)/t23-/m0/s1

Potential Energy
Epot(MMFF94)=92.6268 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 499.632 g/mol
• logS: -4.69103
• SlogP: 2.97812
• Reactive groups: 0

Topological Properties

• Globularity: 0.102214
• Sterimol/B1: 2.14198
• Sterimol/B2: 4.30174
• Sterimol/B3: 5.06258
• Sterimol/B4: 11.4752
• Sterimol/L: 19.1125

Surface and Volume Properties

• Accessible surface: 800.12
• Positive charged surface: 538.129
• Negative charged surface: 261.991
• Volume: 472
• Hydrophobic surface: 685.862
• Hydrophilic surface: 114.258

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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